N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide

C24H26F2N8O2 — CID 163542995

IUPACN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide
SMILESO=C1CNC2CN(C(=O)Nc3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)CC2CN1
InChIInChI=1S/C24H26F2N8O2/c25-15-3-4-17(26)16(8-15)20-2-1-6-33(20)21-5-7-34-23(31-21)18(10-29-34)30-24(36)32-12-14-9-28-22(35)11-27-19(14)13-32/h3-5,7-8,10,14,19-20,27H,1-2,6,9,11-13H2,(H,28,35)(H,30,36)/t14?,19?,20-/m1/s1
InChIKeyFCRSGDNYOTVMRD-OJISFJIHSA-N
MW496.52 g/mol
LogP1.90
Rot. Bonds3

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide (PubChem CID 163542995) has the molecular formula C24H26F2N8O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide
PubChem CID163542995
Molecular FormulaC24H26F2N8O2
Molecular Weight496.52 g/mol
Exact Mass496.21
IUPAC NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide
SMILESO=C1CNC2CN(C(=O)Nc3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)CC2CN1
InChIInChI=1S/C24H26F2N8O2/c25-15-3-4-17(26)16(8-15)20-2-1-6-33(20)21-5-7-34-23(31-21)18(10-29-34)30-24(36)32-12-14-9-28-22(35)11-27-19(14)13-32/h3-5,7-8,10,14,19-20,27H,1-2,6,9,11-13H2,(H,28,35)(H,30,36)/t14?,19?,20-/m1/s1
InChIKeyFCRSGDNYOTVMRD-OJISFJIHSA-N
XLogP1.90
TPSA106.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide with MolForge

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Related Compounds

(3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 131983469
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide
CID 140872549
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 140791156
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
CID 67307029
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide;sulfuric acid
CID 67331500
(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid
CID 134279699
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
CID 45273880
1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 67331507
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
CID 162355525
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclobutane-1-carboxamide
CID 67329853

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide?
The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide (CID 163542995) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide.
What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide?
The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide is O=C1CNC2CN(C(=O)Nc3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)CC2CN1.
What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide?
The InChIKey is FCRSGDNYOTVMRD-OJISFJIHSA-N. The full InChI is InChI=1S/C24H26F2N8O2/c25-15-3-4-17(26)16(8-15)20-2-1-6-33(20)21-5-7-34-23(31-21)18(10-29-34)30-24(36)32-12-14-9-28-22(35)11-27-19(14)13-32/h3-5,7-8,10,14,19-20,27H,1-2,6,9,11-13H2,(H,28,35)(H,30,36)/t14?,19?,20-/m1/s1.
What are the key properties of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide?
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 163542995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).