N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C25H21Cl2F3N10O3 — CID 58047795

IUPACN-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC2CCN(C)C2=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H21Cl2F3N10O3/c1-12-8-13(26)9-15(21(41)32-17-5-7-38(2)23(17)43)19(12)33-22(42)18-10-14(11-39-36-24(34-37-39)25(28,29)30)35-40(18)20-16(27)4-3-6-31-20/h3-4,6,8-10,17H,5,7,11H2,1-2H3,(H,32,41)(H,33,42)
InChIKeyISYSVFBYXFOGES-UHFFFAOYSA-N
MW637.41 g/mol
LogP3.15
Rot. Bonds7

About N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58047795) has the molecular formula C25H21Cl2F3N10O3 and a molecular weight of 637.41 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58047795
Molecular FormulaC25H21Cl2F3N10O3
Molecular Weight637.41 g/mol
Exact Mass636.11
IUPAC NameN-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC2CCN(C)C2=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H21Cl2F3N10O3/c1-12-8-13(26)9-15(21(41)32-17-5-7-38(2)23(17)43)19(12)33-22(42)18-10-14(11-39-36-24(34-37-39)25(28,29)30)35-40(18)20-16(27)4-3-6-31-20/h3-4,6,8-10,17H,5,7,11H2,1-2H3,(H,32,41)(H,33,42)
InChIKeyISYSVFBYXFOGES-UHFFFAOYSA-N
XLogP3.15
TPSA152.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58047795) is N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC2CCN(C)C2=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is ISYSVFBYXFOGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N10O3/c1-12-8-13(26)9-15(21(41)32-17-5-7-38(2)23(17)43)19(12)33-22(42)18-10-14(11-39-36-24(34-37-39)25(28,29)30)35-40(18)20-16(27)4-3-6-31-20/h3-4,6,8-10,17H,5,7,11H2,1-2H3,(H,32,41)(H,33,42).
What are the key properties of N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 637.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58047795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).