2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide

C30H32F3N9O3S — CID 167358534

IUPAC2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCn1cc(-c2cnc(N(C(=O)CC3CC3)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C30H32F3N9O3S/c1-41-17-20(12-38-41)25-15-36-26(16-35-25)42(27(43)9-18-3-4-18)22-7-5-21(6-8-22)39-29-37-14-24(30(31,32)33)28(40-29)19-10-23(13-34-11-19)46(2,44)45/h10-18,21-22H,3-9H2,1-2H3,(H,37,39,40)
InChIKeyKHHJGBCWTYWNND-UHFFFAOYSA-N
MW655.71 g/mol
LogP4.71
Rot. Bonds9

About 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide

2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 167358534) has the molecular formula C30H32F3N9O3S and a molecular weight of 655.71 g/mol. Its IUPAC name is 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID167358534
Molecular FormulaC30H32F3N9O3S
Molecular Weight655.71 g/mol
Exact Mass655.23
IUPAC Name2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCn1cc(-c2cnc(N(C(=O)CC3CC3)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C30H32F3N9O3S/c1-41-17-20(12-38-41)25-15-36-26(16-35-25)42(27(43)9-18-3-4-18)22-7-5-21(6-8-22)39-29-37-14-24(30(31,32)33)28(40-29)19-10-23(13-34-11-19)46(2,44)45/h10-18,21-22H,3-9H2,1-2H3,(H,37,39,40)
InChIKeyKHHJGBCWTYWNND-UHFFFAOYSA-N
XLogP4.71
TPSA148.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 167358534) is 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide is Cn1cc(-c2cnc(N(C(=O)CC3CC3)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1.
What is the InChIKey of 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is KHHJGBCWTYWNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O3S/c1-41-17-20(12-38-41)25-15-36-26(16-35-25)42(27(43)9-18-3-4-18)22-7-5-21(6-8-22)39-29-37-14-24(30(31,32)33)28(40-29)19-10-23(13-34-11-19)46(2,44)45/h10-18,21-22H,3-9H2,1-2H3,(H,37,39,40).
What are the key properties of 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 655.71 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 167358534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).