(4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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]

C35H42ClFN10O — CID 170422939

About (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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]

(4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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] (PubChem CID 170422939) has the molecular formula C35H42ClFN10O and a molecular weight of 673.24 g/mol. Its IUPAC name is (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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].

Molecular Properties

• Compound Name: (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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]
• PubChem CID: 170422939
• Molecular Formula: C35H42ClFN10O
• Molecular Weight: 673.24 g/mol
• Exact Mass: 672.32
• IUPAC Name: (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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]
• SMILES: Cc1nc(-c2nn3c(c2Cl)CN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c2CN(C)[C@@]2(CCCc5ccccc52)C4)CCC3)n[nH]1
• InChI: InChI=1S/C35H42ClFN10O/c1-22-38-31(42-41-22)30-29(36)28-20-45(13-7-15-47(28)43-30)32-25-19-44(2)35(12-5-9-23-8-3-4-10-26(23)35)17-27(25)39-33(40-32)48-21-34-11-6-14-46(34)18-24(37)16-34/h3-4,8,10,24H,5-7,9,11-21H2,1-2H3,(H,38,41,42)/t24-,34+,35+/m1/s1
• InChIKey: AEUNWNIRFWUEMY-WOGOVJIYSA-N
• XLogP: 5.01
• TPSA: 104.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.24
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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]?

The IUPAC name of (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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] (CID 170422939) is (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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].

What is the SMILES notation for (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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]?

The canonical SMILES for (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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] is Cc1nc(-c2nn3c(c2Cl)CN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c2CN(C)[C@@]2(CCCc5ccccc52)C4)CCC3)n[nH]1.

What is the InChIKey of (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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]?

The InChIKey is AEUNWNIRFWUEMY-WOGOVJIYSA-N. The full InChI is InChI=1S/C35H42ClFN10O/c1-22-38-31(42-41-22)30-29(36)28-20-45(13-7-15-47(28)43-30)32-25-19-44(2)35(12-5-9-23-8-3-4-10-26(23)35)17-27(25)39-33(40-32)48-21-34-11-6-14-46(34)18-24(37)16-34/h3-4,8,10,24H,5-7,9,11-21H2,1-2H3,(H,38,41,42)/t24-,34+,35+/m1/s1.

What are the key properties of (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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]?

(4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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] has a molecular weight of 673.24 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4'-[3-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)-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] is sourced from PubChem (CID 170422939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).