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

C28H33FN8O2 — CID 158974609

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Cc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C28H33FN8O2/c1-17-11-23(13-24-12-18(2)35-36-24)34-26(32-17)20-7-9-28(39-4,10-8-20)27(38)33-19(3)21-5-6-25(30-14-21)37-16-22(29)15-31-37/h5-6,11-12,14-16,19-20H,7-10,13H2,1-4H3,(H,33,38)(H,35,36)/t19-,20?,28?/m0/s1
InChIKeyJOFQMIXFKRAUQP-MPBYYLQUSA-N
MW532.62 g/mol
LogP4.05
Rot. Bonds8

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

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide (PubChem CID 158974609) has the molecular formula C28H33FN8O2 and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide
PubChem CID158974609
Molecular FormulaC28H33FN8O2
Molecular Weight532.62 g/mol
Exact Mass532.27
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Cc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C28H33FN8O2/c1-17-11-23(13-24-12-18(2)35-36-24)34-26(32-17)20-7-9-28(39-4,10-8-20)27(38)33-19(3)21-5-6-25(30-14-21)37-16-22(29)15-31-37/h5-6,11-12,14-16,19-20H,7-10,13H2,1-4H3,(H,33,38)(H,35,36)/t19-,20?,28?/m0/s1
InChIKeyJOFQMIXFKRAUQP-MPBYYLQUSA-N
XLogP4.05
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide (CID 158974609) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Cc3cc(C)[nH]n3)n2)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is JOFQMIXFKRAUQP-MPBYYLQUSA-N. The full InChI is InChI=1S/C28H33FN8O2/c1-17-11-23(13-24-12-18(2)35-36-24)34-26(32-17)20-7-9-28(39-4,10-8-20)27(38)33-19(3)21-5-6-25(30-14-21)37-16-22(29)15-31-37/h5-6,11-12,14-16,19-20H,7-10,13H2,1-4H3,(H,33,38)(H,35,36)/t19-,20?,28?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 158974609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).