N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide

C20H19F2N9O — CID 130344355

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2F)C1)c1cnc[nH]1
InChIInChI=1S/C20H19F2N9O/c21-11-4-17-15(24-6-11)9-27-31(17)20-25-7-14(22)18(30-20)28-12-2-1-3-13(5-12)29-19(32)16-8-23-10-26-16/h4,6-10,12-13H,1-3,5H2,(H,23,26)(H,29,32)(H,25,28,30)/t12-,13+/m0/s1
InChIKeyKXJDBKOKSARHNC-QWHCGFSZSA-N
MW439.43 g/mol
LogP2.36
Rot. Bonds5

About N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide (PubChem CID 130344355) has the molecular formula C20H19F2N9O and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide
PubChem CID130344355
Molecular FormulaC20H19F2N9O
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2F)C1)c1cnc[nH]1
InChIInChI=1S/C20H19F2N9O/c21-11-4-17-15(24-6-11)9-27-31(17)20-25-7-14(22)18(30-20)28-12-2-1-3-13(5-12)29-19(32)16-8-23-10-26-16/h4,6-10,12-13H,1-3,5H2,(H,23,26)(H,29,32)(H,25,28,30)/t12-,13+/m0/s1
InChIKeyKXJDBKOKSARHNC-QWHCGFSZSA-N
XLogP2.36
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide (CID 130344355) is N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2F)C1)c1cnc[nH]1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide?
The InChIKey is KXJDBKOKSARHNC-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H19F2N9O/c21-11-4-17-15(24-6-11)9-27-31(17)20-25-7-14(22)18(30-20)28-12-2-1-3-13(5-12)29-19(32)16-8-23-10-26-16/h4,6-10,12-13H,1-3,5H2,(H,23,26)(H,29,32)(H,25,28,30)/t12-,13+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 130344355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).