4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide

C28H28FN9O2 — CID 155329771

IUPAC4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(c2ccc(C#N)c(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C28H28FN9O2/c1-17-12-24(37-36-17)35-26-20(13-30)4-6-23(34-26)19-8-10-28(40-3,11-9-19)27(39)33-18(2)21-5-7-25(31-14-21)38-16-22(29)15-32-38/h4-8,12,14-16,18H,9-11H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t18-,28?/m0/s1
InChIKeyYJFBAGZOVNREPB-BVFFRPSBSA-N
MW541.59 g/mol
LogP4.28
Rot. Bonds8

About 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide

4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide (PubChem CID 155329771) has the molecular formula C28H28FN9O2 and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide
PubChem CID155329771
Molecular FormulaC28H28FN9O2
Molecular Weight541.59 g/mol
Exact Mass541.23
IUPAC Name4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(c2ccc(C#N)c(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C28H28FN9O2/c1-17-12-24(37-36-17)35-26-20(13-30)4-6-23(34-26)19-8-10-28(40-3,11-9-19)27(39)33-18(2)21-5-7-25(31-14-21)38-16-22(29)15-32-38/h4-8,12,14-16,18H,9-11H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t18-,28?/m0/s1
InChIKeyYJFBAGZOVNREPB-BVFFRPSBSA-N
XLogP4.28
TPSA146.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide (CID 155329771) is 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(c2ccc(C#N)c(Nc3cc(C)[nH]n3)n2)CC1.
What is the InChIKey of 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide?
The InChIKey is YJFBAGZOVNREPB-BVFFRPSBSA-N. The full InChI is InChI=1S/C28H28FN9O2/c1-17-12-24(37-36-17)35-26-20(13-30)4-6-23(34-26)19-8-10-28(40-3,11-9-19)27(39)33-18(2)21-5-7-25(31-14-21)38-16-22(29)15-32-38/h4-8,12,14-16,18H,9-11H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t18-,28?/m0/s1.
What are the key properties of 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide?
4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 155329771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).