1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea

C32H35F2N7O2 — CID 59134453

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(NC3CCN(C(=O)c4c(F)cccc4F)CC3)nc2)cc1
InChIInChI=1S/C32H35F2N7O2/c1-20-8-11-23(12-9-20)41-28(18-26(39-41)32(2,3)4)38-31(43)37-22-10-13-27(35-19-22)36-21-14-16-40(17-15-21)30(42)29-24(33)6-5-7-25(29)34/h5-13,18-19,21H,14-17H2,1-4H3,(H,35,36)(H2,37,38,43)
InChIKeyYVQHSOCTJQESKC-UHFFFAOYSA-N
MW587.68 g/mol
LogP6.51
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea (PubChem CID 59134453) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea
PubChem CID59134453
Molecular FormulaC32H35F2N7O2
Molecular Weight587.68 g/mol
Exact Mass587.28
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(NC3CCN(C(=O)c4c(F)cccc4F)CC3)nc2)cc1
InChIInChI=1S/C32H35F2N7O2/c1-20-8-11-23(12-9-20)41-28(18-26(39-41)32(2,3)4)38-31(43)37-22-10-13-27(35-19-22)36-21-14-16-40(17-15-21)30(42)29-24(33)6-5-7-25(29)34/h5-13,18-19,21H,14-17H2,1-4H3,(H,35,36)(H2,37,38,43)
InChIKeyYVQHSOCTJQESKC-UHFFFAOYSA-N
XLogP6.51
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea (CID 59134453) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(NC3CCN(C(=O)c4c(F)cccc4F)CC3)nc2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea?
The InChIKey is YVQHSOCTJQESKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-20-8-11-23(12-9-20)41-28(18-26(39-41)32(2,3)4)38-31(43)37-22-10-13-27(35-19-22)36-21-14-16-40(17-15-21)30(42)29-24(33)6-5-7-25(29)34/h5-13,18-19,21H,14-17H2,1-4H3,(H,35,36)(H2,37,38,43).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea has a molecular weight of 587.68 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]urea is sourced from PubChem (CID 59134453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).