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

C27H35FN8O — CID 154827271

IUPACN-[(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(C2CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1
InChIInChI=1S/C27H35FN8O/c1-16-10-23(32-24(11-16)33-25-12-17(2)34-35-25)19-4-6-20(7-5-19)27(37)31-18(3)21-8-9-26(29-13-21)36-15-22(28)14-30-36/h8-11,13-15,17-20,25,34-35H,4-7,12H2,1-3H3,(H,31,37)(H,32,33)/t17?,18-,19?,20?,25?/m0/s1
InChIKeySFHQGIKTUQEDJP-UQGFRLLMSA-N
MW506.63 g/mol
LogP3.89
Rot. Bonds7

About 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

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 154827271) has the molecular formula C27H35FN8O and a molecular weight of 506.63 g/mol. Its IUPAC name is 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 NameN-[(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 CID154827271
Molecular FormulaC27H35FN8O
Molecular Weight506.63 g/mol
Exact Mass506.29
IUPAC NameN-[(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(C2CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1
InChIInChI=1S/C27H35FN8O/c1-16-10-23(32-24(11-16)33-25-12-17(2)34-35-25)19-4-6-20(7-5-19)27(37)31-18(3)21-8-9-26(29-13-21)36-15-22(28)14-30-36/h8-11,13-15,17-20,25,34-35H,4-7,12H2,1-3H3,(H,31,37)(H,32,33)/t17?,18-,19?,20?,25?/m0/s1
InChIKeySFHQGIKTUQEDJP-UQGFRLLMSA-N
XLogP3.89
TPSA108.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.89
H-Bond Donors ≤ 54
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]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of 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 154827271) is 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 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 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(C2CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1.
What is the InChIKey of 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 SFHQGIKTUQEDJP-UQGFRLLMSA-N. The full InChI is InChI=1S/C27H35FN8O/c1-16-10-23(32-24(11-16)33-25-12-17(2)34-35-25)19-4-6-20(7-5-19)27(37)31-18(3)21-8-9-26(29-13-21)36-15-22(28)14-30-36/h8-11,13-15,17-20,25,34-35H,4-7,12H2,1-3H3,(H,31,37)(H,32,33)/t17?,18-,19?,20?,25?/m0/s1.
What are the key properties of 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?
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 506.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 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]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154827271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).