(3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride

C39H51ClFN7O2 — CID 155674600

About (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride

(3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride (PubChem CID 155674600) has the molecular formula C39H51ClFN7O2 and a molecular weight of 704.34 g/mol. Its IUPAC name is (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride
• PubChem CID: 155674600
• Molecular Formula: C39H51ClFN7O2
• Molecular Weight: 704.34 g/mol
• Exact Mass: 703.38
• IUPAC Name: (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride
• SMILES: Cc1c(NC(=O)N2C[C@H](CC(C)C)[C@@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC5(CCNCC5)CC4)cc3)cc12.Cl
• InChI: InChI=1S/C39H50FN7O2.ClH/c1-25(2)18-29-22-47(23-35(29)48)38(49)45-33-20-30(40)19-31(26(33)3)36-32-21-34(44-37(32)43-24-42-36)28-6-4-27(5-7-28)8-15-46-16-11-39(12-17-46)9-13-41-14-10-39;/h4-7,19-21,24-25,29,35,41,48H,8-18,22-23H2,1-3H3,(H,45,49)(H,42,43,44);1H/t29-,35-;/m0./s1
• InChIKey: LUMRCGCLYJFOOG-SFERRGSLSA-N
• XLogP: 7.04
• TPSA: 109.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.34
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride?

The IUPAC name of (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride (CID 155674600) is (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride.

What is the SMILES notation for (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride?

The canonical SMILES for (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride is Cc1c(NC(=O)N2C[C@H](CC(C)C)[C@@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC5(CCNCC5)CC4)cc3)cc12.Cl.

What is the InChIKey of (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride?

The InChIKey is LUMRCGCLYJFOOG-SFERRGSLSA-N. The full InChI is InChI=1S/C39H50FN7O2.ClH/c1-25(2)18-29-22-47(23-35(29)48)38(49)45-33-20-30(40)19-31(26(33)3)36-32-21-34(44-37(32)43-24-42-36)28-6-4-27(5-7-28)8-15-46-16-11-39(12-17-46)9-13-41-14-10-39;/h4-7,19-21,24-25,29,35,41,48H,8-18,22-23H2,1-3H3,(H,45,49)(H,42,43,44);1H/t29-,35-;/m0./s1.

What are the key properties of (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride?

(3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride has a molecular weight of 704.34 g/mol, XLogP of 7.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 155674600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).