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

C28H33FN8O3 — CID 129088596

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-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(O)(c2cc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C28H33FN8O3/c1-17-11-22(33-23(12-17)34-24-13-18(2)35-36-24)27(39)7-9-28(40-4,10-8-27)26(38)32-19(3)20-5-6-25(30-14-20)37-16-21(29)15-31-37/h5-6,11-16,19,39H,7-10H2,1-4H3,(H,32,38)(H2,33,34,35,36)/t19-,27?,28?/m0/s1
InChIKeyXJZMRHGZFZKPNV-SIVPSFGVSA-N
MW548.62 g/mol
LogP3.91
Rot. Bonds8

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

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 129088596) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID129088596
Molecular FormulaC28H33FN8O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-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(O)(c2cc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C28H33FN8O3/c1-17-11-22(33-23(12-17)34-24-13-18(2)35-36-24)27(39)7-9-28(40-4,10-8-27)26(38)32-19(3)20-5-6-25(30-14-20)37-16-21(29)15-31-37/h5-6,11-16,19,39H,7-10H2,1-4H3,(H,32,38)(H2,33,34,35,36)/t19-,27?,28?/m0/s1
InChIKeyXJZMRHGZFZKPNV-SIVPSFGVSA-N
XLogP3.91
TPSA142.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (CID 129088596) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-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(O)(c2cc(C)cc(Nc3cc(C)[nH]n3)n2)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is XJZMRHGZFZKPNV-SIVPSFGVSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-17-11-22(33-23(12-17)34-24-13-18(2)35-36-24)27(39)7-9-28(40-4,10-8-27)26(38)32-19(3)20-5-6-25(30-14-20)37-16-21(29)15-31-37/h5-6,11-16,19,39H,7-10H2,1-4H3,(H,32,38)(H2,33,34,35,36)/t19-,27?,28?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 129088596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).