3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide

C26H28F3N7O2 — CID 146402866

IUPAC3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1NC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C26H28F3N7O2/c1-14(2)36-13-30-34-23(36)20-5-4-6-22(31-20)33-24(37)18-10-16(15(3)9-19(18)27)17-11-21(17)32-25(38)35-8-7-26(28,29)12-35/h4-6,9-10,13-14,17,21H,7-8,11-12H2,1-3H3,(H,32,38)(H,31,33,37)
InChIKeyQGYBLHUMSMBHIX-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.53
Rot. Bonds6

About 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide

3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide (PubChem CID 146402866) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide
PubChem CID146402866
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1NC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C26H28F3N7O2/c1-14(2)36-13-30-34-23(36)20-5-4-6-22(31-20)33-24(37)18-10-16(15(3)9-19(18)27)17-11-21(17)32-25(38)35-8-7-26(28,29)12-35/h4-6,9-10,13-14,17,21H,7-8,11-12H2,1-3H3,(H,32,38)(H,31,33,37)
InChIKeyQGYBLHUMSMBHIX-UHFFFAOYSA-N
XLogP4.53
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide (CID 146402866) is 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1NC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide?
The InChIKey is QGYBLHUMSMBHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-14(2)36-13-30-34-23(36)20-5-4-6-22(31-20)33-24(37)18-10-16(15(3)9-19(18)27)17-11-21(17)32-25(38)35-8-7-26(28,29)12-35/h4-6,9-10,13-14,17,21H,7-8,11-12H2,1-3H3,(H,32,38)(H,31,33,37).
What are the key properties of 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide?
3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 146402866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).