(8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C23H23FN6O — CID 135302870

IUPAC(8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(C#N)c(F)c1
InChIInChI=1S/C23H23FN6O/c1-14(15-2-3-16(11-25)19(24)10-15)29-22(31)18-5-9-30(12-23(18)6-7-23)21-17-4-8-26-20(17)27-13-28-21/h2-4,8,10,13-14,18H,5-7,9,12H2,1H3,(H,29,31)(H,26,27,28)/t14-,18+/m0/s1
InChIKeyTXBXILPQXVJQRP-KBXCAEBGSA-N
MW418.48 g/mol
LogP3.45
Rot. Bonds4

About (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

(8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302870) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302870
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name(8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(C#N)c(F)c1
InChIInChI=1S/C23H23FN6O/c1-14(15-2-3-16(11-25)19(24)10-15)29-22(31)18-5-9-30(12-23(18)6-7-23)21-17-4-8-26-20(17)27-13-28-21/h2-4,8,10,13-14,18H,5-7,9,12H2,1H3,(H,29,31)(H,26,27,28)/t14-,18+/m0/s1
InChIKeyTXBXILPQXVJQRP-KBXCAEBGSA-N
XLogP3.45
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide with MolForge

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Related Compounds

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
N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44588117
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
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-cyclopropyl-N-[[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]benzamide
CID 168281655
4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 162644901
(2S)-N-[(1S)-1-[4-cyano-2-(4-pyridin-3-ylphenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162647783
Y-33075
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4-(1-aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302870) is (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is C[C@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(C#N)c(F)c1.
What is the InChIKey of (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is TXBXILPQXVJQRP-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-14(15-2-3-16(11-25)19(24)10-15)29-22(31)18-5-9-30(12-23(18)6-7-23)21-17-4-8-26-20(17)27-13-28-21/h2-4,8,10,13-14,18H,5-7,9,12H2,1H3,(H,29,31)(H,26,27,28)/t14-,18+/m0/s1.
What are the key properties of (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).