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

C50H58FN9O6 — CID 139534104

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

(3S,4R)-N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 139534104) has the molecular formula C50H58FN9O6 and a molecular weight of 900.07 g/mol. Its IUPAC name is (3S,4R)-N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• PubChem CID: 139534104
• Molecular Formula: C50H58FN9O6
• Molecular Weight: 900.07 g/mol
• Exact Mass: 899.45
• IUPAC Name: (3S,4R)-N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• SMILES: COc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)N8C[C@@H](CC(C)C)[C@H](O)C8)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C50H58FN9O6/c1-30(2)21-35-27-59(28-42(35)61)48(64)55-39-24-36(51)23-37(31(39)3)45-38-25-40(54-46(38)53-29-52-45)33-7-5-32(6-8-33)26-57-17-12-50(13-18-57)14-19-58(20-15-50)47(63)34-9-10-43(66-4)41(22-34)60-16-11-44(62)56-49(60)65/h5-10,22-25,29-30,35,42,61H,11-21,26-28H2,1-4H3,(H,55,64)(H,52,53,54)(H,56,62,65)/t35-,42-/m1/s1
• InChIKey: XGXQTRHMYGXQPM-KKMSLZIYSA-N
• XLogP: 7.58
• TPSA: 176.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.07
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 139534104) is (3S,4R)-N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

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

The canonical SMILES for (3S,4R)-N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is COc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)N8C[C@@H](CC(C)C)[C@H](O)C8)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O.

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

The InChIKey is XGXQTRHMYGXQPM-KKMSLZIYSA-N. The full InChI is InChI=1S/C50H58FN9O6/c1-30(2)21-35-27-59(28-42(35)61)48(64)55-39-24-36(51)23-37(31(39)3)45-38-25-40(54-46(38)53-29-52-45)33-7-5-32(6-8-33)26-57-17-12-50(13-18-57)14-19-58(20-15-50)47(63)34-9-10-43(66-4)41(22-34)60-16-11-44(62)56-49(60)65/h5-10,22-25,29-30,35,42,61H,11-21,26-28H2,1-4H3,(H,55,64)(H,52,53,54)(H,56,62,65)/t35-,42-/m1/s1.

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

(3S,4R)-N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 900.07 g/mol, XLogP of 7.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 139534104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).