1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide

C27H29F2N5O2 — CID 155288082

IUPAC1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide
SMILESCC(C)(C)n1cc(F)c(C(=O)NCc2ccc(-c3ccnc(NC(=O)C4CC4)c3)c(F)c2C2CC2)n1
InChIInChI=1S/C27H29F2N5O2/c1-27(2,3)34-14-20(28)24(33-34)26(36)31-13-18-8-9-19(23(29)22(18)15-4-5-15)17-10-11-30-21(12-17)32-25(35)16-6-7-16/h8-12,14-16H,4-7,13H2,1-3H3,(H,31,36)(H,30,32,35)
InChIKeyLMMIUGIYBLNUQE-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.13
Rot. Bonds7

About 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide

1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide (PubChem CID 155288082) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide
PubChem CID155288082
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide
SMILESCC(C)(C)n1cc(F)c(C(=O)NCc2ccc(-c3ccnc(NC(=O)C4CC4)c3)c(F)c2C2CC2)n1
InChIInChI=1S/C27H29F2N5O2/c1-27(2,3)34-14-20(28)24(33-34)26(36)31-13-18-8-9-19(23(29)22(18)15-4-5-15)17-10-11-30-21(12-17)32-25(35)16-6-7-16/h8-12,14-16H,4-7,13H2,1-3H3,(H,31,36)(H,30,32,35)
InChIKeyLMMIUGIYBLNUQE-UHFFFAOYSA-N
XLogP5.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide (CID 155288082) is 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide is CC(C)(C)n1cc(F)c(C(=O)NCc2ccc(-c3ccnc(NC(=O)C4CC4)c3)c(F)c2C2CC2)n1.
What is the InChIKey of 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide?
The InChIKey is LMMIUGIYBLNUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-27(2,3)34-14-20(28)24(33-34)26(36)31-13-18-8-9-19(23(29)22(18)15-4-5-15)17-10-11-30-21(12-17)32-25(35)16-6-7-16/h8-12,14-16H,4-7,13H2,1-3H3,(H,31,36)(H,30,32,35).
What are the key properties of 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide?
1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide is sourced from PubChem (CID 155288082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).