3-chloro-5-[(4S)-2'-[[1-[(dimethylamino)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

C34H43ClF2N8O2 — CID 169145364

About 3-chloro-5-[(4S)-2'-[[1-[(dimethylamino)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-[(dimethylamino)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 169145364) has the molecular formula C34H43ClF2N8O2 and a molecular weight of 669.22 g/mol. Its IUPAC name is 3-chloro-5-[(4S)-2'-[[1-[(dimethylamino)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-[(dimethylamino)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: 169145364
• Molecular Formula: C34H43ClF2N8O2
• Molecular Weight: 669.22 g/mol
• Exact Mass: 668.32
• IUPAC Name: 3-chloro-5-[(4S)-2'-[[1-[(dimethylamino)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(C)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/C34H43ClF2N8O2/c1-41(2)20-32(19-34(32,36)37)21-47-31-38-25-16-33(13-8-11-22-10-6-7-12-24(22)33)43(5)17-23(25)29(39-31)44-14-9-15-45-26(18-44)27(35)28(40-45)30(46)42(3)4/h6-7,10,12H,8-9,11,13-21H2,1-5H3/t32?,33-/m0/s1
• InChIKey: MFOGFQBSZQWBHD-OBOZPERJSA-N
• XLogP: 4.62
• TPSA: 82.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.22
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4S)-2'-[[1-[(dimethylamino)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-[(dimethylamino)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 169145364) is 3-chloro-5-[(4S)-2'-[[1-[(dimethylamino)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-[(dimethylamino)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-[(dimethylamino)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(C)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-[(dimethylamino)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 MFOGFQBSZQWBHD-OBOZPERJSA-N. The full InChI is InChI=1S/C34H43ClF2N8O2/c1-41(2)20-32(19-34(32,36)37)21-47-31-38-25-16-33(13-8-11-22-10-6-7-12-24(22)33)43(5)17-23(25)29(39-31)44-14-9-15-45-26(18-44)27(35)28(40-45)30(46)42(3)4/h6-7,10,12H,8-9,11,13-21H2,1-5H3/t32?,33-/m0/s1.

What are the key properties of 3-chloro-5-[(4S)-2'-[[1-[(dimethylamino)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-[(dimethylamino)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 669.22 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(4S)-2'-[[1-[(dimethylamino)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 169145364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).