(4S)-4'-(3-chloro-2-pyridin-2-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]

C37H42ClFN8O — CID 169145517

About (4S)-4'-(3-chloro-2-pyridin-2-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-pyridin-2-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 169145517) has the molecular formula C37H42ClFN8O and a molecular weight of 669.25 g/mol. Its IUPAC name is (4S)-4'-(3-chloro-2-pyridin-2-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-pyridin-2-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: 169145517
• Molecular Formula: C37H42ClFN8O
• Molecular Weight: 669.25 g/mol
• Exact Mass: 668.32
• IUPAC Name: (4S)-4'-(3-chloro-2-pyridin-2-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: CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(-c4ccccn4)c(Cl)c3C2)C[C@]12CCCc1ccccc12
• InChI: InChI=1S/C37H42ClFN8O/c1-44-22-27-30(20-37(44)14-6-10-25-9-2-3-11-28(25)37)41-35(48-24-36-13-7-17-46(36)21-26(39)19-36)42-34(27)45-16-8-18-47-31(23-45)32(38)33(43-47)29-12-4-5-15-40-29/h2-5,9,11-12,15,26H,6-8,10,13-14,16-24H2,1H3/t26-,36+,37+/m1/s1
• InChIKey: KHFFNUVNXOOCCO-HQHHDRTKSA-N
• XLogP: 5.97
• TPSA: 75.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.25
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-(3-chloro-2-pyridin-2-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-pyridin-2-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 169145517) is (4S)-4'-(3-chloro-2-pyridin-2-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-pyridin-2-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-pyridin-2-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 CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(-c4ccccn4)c(Cl)c3C2)C[C@]12CCCc1ccccc12.

What is the InChIKey of (4S)-4'-(3-chloro-2-pyridin-2-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 KHFFNUVNXOOCCO-HQHHDRTKSA-N. The full InChI is InChI=1S/C37H42ClFN8O/c1-44-22-27-30(20-37(44)14-6-10-25-9-2-3-11-28(25)37)41-35(48-24-36-13-7-17-46(36)21-26(39)19-36)42-34(27)45-16-8-18-47-31(23-45)32(38)33(43-47)29-12-4-5-15-40-29/h2-5,9,11-12,15,26H,6-8,10,13-14,16-24H2,1H3/t26-,36+,37+/m1/s1.

What are the key properties of (4S)-4'-(3-chloro-2-pyridin-2-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-pyridin-2-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 669.25 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4'-(3-chloro-2-pyridin-2-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 169145517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).