3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C68H81Cl2F3N16O3 — CID 176703777

About 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 176703777) has the molecular formula C68H81Cl2F3N16O3 and a molecular weight of 1298.40 g/mol. Its IUPAC name is 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 176703777
• Molecular Formula: C68H81Cl2F3N16O3
• Molecular Weight: 1298.40 g/mol
• Exact Mass: 1296.60
• IUPAC Name: 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CN(CC1Cc2ccccc2[C@@]2(Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCn5nc(CC#N)c(Cl)c5C4)c3CN2C)C1)CC1(COc2nc3c(c(N4CCCn5nc(C(=O)N(C)C)c(Cl)c5C4)n2)CN(C)[C@@]2(CCCc4ccccc42)C3)CC1(F)F
• InChI: InChI=1S/C68H81Cl2F3N16O3/c1-81(2)61(90)58-57(70)55-38-86(24-13-27-89(55)80-58)59-47-35-83(4)66(21-10-16-44-14-6-8-17-49(44)66)31-52(47)75-62(77-59)91-41-64(39-68(64,72)73)40-82(3)33-43-28-45-15-7-9-18-50(45)67(29-43)32-53-48(36-84(67)5)60(85-23-12-26-88-54(37-85)56(69)51(79-88)19-22-74)78-63(76-53)92-42-65-20-11-25-87(65)34-46(71)30-65/h6-9,14-15,17-18,43,46H,10-13,16,19-21,23-42H2,1-5H3/t43?,46-,64?,65+,66+,67+/m1/s1
• InChIKey: RHPWKBMWEYAYFF-LUCABSJPSA-N
• XLogP: 9.21
• TPSA: 169.20 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.40
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 176703777) is 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(CC1Cc2ccccc2[C@@]2(Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCn5nc(CC#N)c(Cl)c5C4)c3CN2C)C1)CC1(COc2nc3c(c(N4CCCn5nc(C(=O)N(C)C)c(Cl)c5C4)n2)CN(C)[C@@]2(CCCc4ccccc42)C3)CC1(F)F.

What is the InChIKey of 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is RHPWKBMWEYAYFF-LUCABSJPSA-N. The full InChI is InChI=1S/C68H81Cl2F3N16O3/c1-81(2)61(90)58-57(70)55-38-86(24-13-27-89(55)80-58)59-47-35-83(4)66(21-10-16-44-14-6-8-17-49(44)66)31-52(47)75-62(77-59)91-41-64(39-68(64,72)73)40-82(3)33-43-28-45-15-7-9-18-50(45)67(29-43)32-53-48(36-84(67)5)60(85-23-12-26-88-54(37-85)56(69)51(79-88)19-22-74)78-63(76-53)92-42-65-20-11-25-87(65)34-46(71)30-65/h6-9,14-15,17-18,43,46H,10-13,16,19-21,23-42H2,1-5H3/t43?,46-,64?,65+,66+,67+/m1/s1.

What are the key properties of 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 1298.40 g/mol, XLogP of 9.21, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(4S)-2'-[[1-[[[(4S)-4'-[3-chloro-2-(cyanomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-2-yl]methyl-methylamino]methyl]-2,2-difluorocyclopropyl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 176703777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).