4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

C26H29ClFN9O2 — CID 129088598

IUPAC4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C26H29ClFN9O2/c1-15-10-21(36-35-15)33-24-20(27)13-30-23(34-24)17-6-8-26(39-3,9-7-17)25(38)32-16(2)18-4-5-22(29-11-18)37-14-19(28)12-31-37/h4-5,10-14,16-17H,6-9H2,1-3H3,(H,32,38)(H2,30,33,34,35,36)/t16-,17?,26?/m0/s1
InChIKeyUWDKROHNEYORJW-VZMMAYBGSA-N
MW554.03 g/mol
LogP4.55
Rot. Bonds8

About 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 129088598) has the molecular formula C26H29ClFN9O2 and a molecular weight of 554.03 g/mol. Its IUPAC name is 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
PubChem CID129088598
Molecular FormulaC26H29ClFN9O2
Molecular Weight554.03 g/mol
Exact Mass553.21
IUPAC Name4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C26H29ClFN9O2/c1-15-10-21(36-35-15)33-24-20(27)13-30-23(34-24)17-6-8-26(39-3,9-7-17)25(38)32-16(2)18-4-5-22(29-11-18)37-14-19(28)12-31-37/h4-5,10-14,16-17H,6-9H2,1-3H3,(H,32,38)(H2,30,33,34,35,36)/t16-,17?,26?/m0/s1
InChIKeyUWDKROHNEYORJW-VZMMAYBGSA-N
XLogP4.55
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.03
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The IUPAC name of 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (CID 129088598) is 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The canonical SMILES for 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)CC1.
What is the InChIKey of 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The InChIKey is UWDKROHNEYORJW-VZMMAYBGSA-N. The full InChI is InChI=1S/C26H29ClFN9O2/c1-15-10-21(36-35-15)33-24-20(27)13-30-23(34-24)17-6-8-26(39-3,9-7-17)25(38)32-16(2)18-4-5-22(29-11-18)37-14-19(28)12-31-37/h4-5,10-14,16-17H,6-9H2,1-3H3,(H,32,38)(H2,30,33,34,35,36)/t16-,17?,26?/m0/s1.
What are the key properties of 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 554.03 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 129088598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).