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

C27H27FN10O2 — CID 164829978

IUPAC4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-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(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1
InChIInChI=1S/C27H27FN10O2/c1-16-10-22(37-36-16)34-23-14-30-21(11-29)25(35-23)18-6-8-27(40-3,9-7-18)26(39)33-17(2)19-4-5-24(31-12-19)38-15-20(28)13-32-38/h4-6,10,12-15,17H,7-9H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t17-,27?/m0/s1
InChIKeySRBXRKWMUREQOJ-OIGLVOGNSA-N
MW542.58 g/mol
LogP3.67
Rot. Bonds8

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

4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide (PubChem CID 164829978) has the molecular formula C27H27FN10O2 and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide
PubChem CID164829978
Molecular FormulaC27H27FN10O2
Molecular Weight542.58 g/mol
Exact Mass542.23
IUPAC Name4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-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(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1
InChIInChI=1S/C27H27FN10O2/c1-16-10-22(37-36-16)34-23-14-30-21(11-29)25(35-23)18-6-8-27(40-3,9-7-18)26(39)33-17(2)19-4-5-24(31-12-19)38-15-20(28)13-32-38/h4-6,10,12-15,17H,7-9H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t17-,27?/m0/s1
InChIKeySRBXRKWMUREQOJ-OIGLVOGNSA-N
XLogP3.67
TPSA159.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide (CID 164829978) is 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-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(c2nc(Nc3cc(C)[nH]n3)cnc2C#N)CC1.
What is the InChIKey of 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide?
The InChIKey is SRBXRKWMUREQOJ-OIGLVOGNSA-N. The full InChI is InChI=1S/C27H27FN10O2/c1-16-10-22(37-36-16)34-23-14-30-21(11-29)25(35-23)18-6-8-27(40-3,9-7-18)26(39)33-17(2)19-4-5-24(31-12-19)38-15-20(28)13-32-38/h4-6,10,12-15,17H,7-9H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t17-,27?/m0/s1.
What are the key properties of 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide?
4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide has a molecular weight of 542.58 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 164829978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).