4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide

C28H32F2N8O2 — CID 129088597

IUPAC4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(F)(c2cc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C28H32F2N8O2/c1-17-11-22(34-23(12-17)35-24-13-18(2)36-37-24)27(30)7-9-28(40-4,10-8-27)26(39)33-19(3)20-5-6-25(31-14-20)38-16-21(29)15-32-38/h5-6,11-16,19H,7-10H2,1-4H3,(H,33,39)(H2,34,35,36,37)/t19-,27?,28?/m0/s1
InChIKeyHKVJDFMUBIOUFL-SIVPSFGVSA-N
MW550.61 g/mol
LogP4.89
Rot. Bonds8

About 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide

4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 129088597) has the molecular formula C28H32F2N8O2 and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID129088597
Molecular FormulaC28H32F2N8O2
Molecular Weight550.61 g/mol
Exact Mass550.26
IUPAC Name4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(F)(c2cc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C28H32F2N8O2/c1-17-11-22(34-23(12-17)35-24-13-18(2)36-37-24)27(30)7-9-28(40-4,10-8-27)26(39)33-19(3)20-5-6-25(31-14-20)38-16-21(29)15-32-38/h5-6,11-16,19H,7-10H2,1-4H3,(H,33,39)(H2,34,35,36,37)/t19-,27?,28?/m0/s1
InChIKeyHKVJDFMUBIOUFL-SIVPSFGVSA-N
XLogP4.89
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (CID 129088597) is 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(F)(c2cc(C)cc(Nc3cc(C)[nH]n3)n2)CC1.
What is the InChIKey of 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is HKVJDFMUBIOUFL-SIVPSFGVSA-N. The full InChI is InChI=1S/C28H32F2N8O2/c1-17-11-22(34-23(12-17)35-24-13-18(2)36-37-24)27(30)7-9-28(40-4,10-8-27)26(39)33-19(3)20-5-6-25(31-14-20)38-16-21(29)15-32-38/h5-6,11-16,19H,7-10H2,1-4H3,(H,33,39)(H2,34,35,36,37)/t19-,27?,28?/m0/s1.
What are the key properties of 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 129088597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).