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

C27H34F2N8O — CID 154827277

IUPAC4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc(C2(F)CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1
InChIInChI=1S/C27H34F2N8O/c1-16-10-22(33-23(11-16)34-24-12-17(2)35-36-24)27(29)8-6-19(7-9-27)26(38)32-18(3)20-4-5-25(30-13-20)37-15-21(28)14-31-37/h4-5,10-11,13-15,17-19,24,35-36H,6-9,12H2,1-3H3,(H,32,38)(H,33,34)/t17?,18-,19?,24?,27?/m0/s1
InChIKeyOZDPGKFMWVUQLA-WZZMIGCVSA-N
MW524.62 g/mol
LogP3.97
Rot. Bonds7

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

4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 154827277) has the molecular formula C27H34F2N8O and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID154827277
Molecular FormulaC27H34F2N8O
Molecular Weight524.62 g/mol
Exact Mass524.28
IUPAC Name4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc(C2(F)CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1
InChIInChI=1S/C27H34F2N8O/c1-16-10-22(33-23(11-16)34-24-12-17(2)35-36-24)27(29)8-6-19(7-9-27)26(38)32-18(3)20-4-5-25(30-13-20)37-15-21(28)14-31-37/h4-5,10-11,13-15,17-19,24,35-36H,6-9,12H2,1-3H3,(H,32,38)(H,33,34)/t17?,18-,19?,24?,27?/m0/s1
InChIKeyOZDPGKFMWVUQLA-WZZMIGCVSA-N
XLogP3.97
TPSA108.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.97
H-Bond Donors ≤ 54
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]-4-[4-methyl-6-[(5-methylpyrazolidin-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]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (CID 154827277) is 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-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]-4-[4-methyl-6-[(5-methylpyrazolidin-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]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is Cc1cc(NC2CC(C)NN2)nc(C2(F)CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1.
What is the InChIKey of 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is OZDPGKFMWVUQLA-WZZMIGCVSA-N. The full InChI is InChI=1S/C27H34F2N8O/c1-16-10-22(33-23(11-16)34-24-12-17(2)35-36-24)27(29)8-6-19(7-9-27)26(38)32-18(3)20-4-5-25(30-13-20)37-15-21(28)14-31-37/h4-5,10-11,13-15,17-19,24,35-36H,6-9,12H2,1-3H3,(H,32,38)(H,33,34)/t17?,18-,19?,24?,27?/m0/s1.
What are the key properties of 4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 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]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154827277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).