(8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C22H21FN6O — CID 135302869

IUPAC(8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESN#Cc1ccc(CNC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1F
InChIInChI=1S/C22H21FN6O/c23-18-9-14(1-2-15(18)10-24)11-26-21(30)17-4-8-29(12-22(17)5-6-22)20-16-3-7-25-19(16)27-13-28-20/h1-3,7,9,13,17H,4-6,8,11-12H2,(H,26,30)(H,25,27,28)/t17-/m1/s1
InChIKeyFMPFBMVUGABCMV-QGZVFWFLSA-N
MW404.45 g/mol
LogP2.89
Rot. Bonds4

About (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

(8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302869) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302869
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name(8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESN#Cc1ccc(CNC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1F
InChIInChI=1S/C22H21FN6O/c23-18-9-14(1-2-15(18)10-24)11-26-21(30)17-4-8-29(12-22(17)5-6-22)20-16-3-7-25-19(16)27-13-28-20/h1-3,7,9,13,17H,4-6,8,11-12H2,(H,26,30)(H,25,27,28)/t17-/m1/s1
InChIKeyFMPFBMVUGABCMV-QGZVFWFLSA-N
XLogP2.89
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide with MolForge

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Related Compounds

VX 509
CID 59422203
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carbonyl)cyclohexane-1-carboxamide
CID 57541268
1-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-3-phenylurea
CID 168278162
(4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)(2-phenylpyrrolidin-1-yl)methanone
CID 11596252
1-Benzyl-3-(4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carbonyl)pyrrolidin-2-one
CID 22282945
(1-phenylcyclopropyl)-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 42603038
3-(3-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-azabicyclo[3.1.0]hex-1-yl)-1H-pyrrolo[2, 3-b]pyridine
CID 44814425
4-Amino-N-(4-fluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
4-Piperidinecarboxamide, 4-amino-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-n-[[4-(trifluoromethyl)phenyl]methyl]-
CID 45141815
4-Amino-N-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141817
4-Amino-N-(2,4-difluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142023
4-Amino-N-(4-chloro-2-fluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142025

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302869) is (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is N#Cc1ccc(CNC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1F.
What is the InChIKey of (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is FMPFBMVUGABCMV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-18-9-14(1-2-15(18)10-24)11-26-21(30)17-4-8-29(12-22(17)5-6-22)20-16-3-7-25-19(16)27-13-28-20/h1-3,7,9,13,17H,4-6,8,11-12H2,(H,26,30)(H,25,27,28)/t17-/m1/s1.
What are the key properties of (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(4-cyano-3-fluorophenyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).