N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C25H18Cl2F5N9O4 — CID 58047710

IUPACN-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)N[C@@H]2CCOC2=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H18Cl2F5N9O4/c1-11-7-12(26)8-14(20(42)34-16-4-6-45-22(16)44)18(11)35-21(43)17-9-13(37-41(17)19-15(27)3-2-5-33-19)10-40-38-23(36-39-40)24(28,29)25(30,31)32/h2-3,5,7-9,16H,4,6,10H2,1H3,(H,34,42)(H,35,43)/t16-/m1/s1
InChIKeyKFZSXKQXUUBLJY-MRXNPFEDSA-N
MW674.37 g/mol
LogP3.87
Rot. Bonds8

About N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58047710) has the molecular formula C25H18Cl2F5N9O4 and a molecular weight of 674.37 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58047710
Molecular FormulaC25H18Cl2F5N9O4
Molecular Weight674.37 g/mol
Exact Mass673.08
IUPAC NameN-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)N[C@@H]2CCOC2=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H18Cl2F5N9O4/c1-11-7-12(26)8-14(20(42)34-16-4-6-45-22(16)44)18(11)35-21(43)17-9-13(37-41(17)19-15(27)3-2-5-33-19)10-40-38-23(36-39-40)24(28,29)25(30,31)32/h2-3,5,7-9,16H,4,6,10H2,1H3,(H,34,42)(H,35,43)/t16-/m1/s1
InChIKeyKFZSXKQXUUBLJY-MRXNPFEDSA-N
XLogP3.87
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58047710) is N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)N[C@@H]2CCOC2=O)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is KFZSXKQXUUBLJY-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H18Cl2F5N9O4/c1-11-7-12(26)8-14(20(42)34-16-4-6-45-22(16)44)18(11)35-21(43)17-9-13(37-41(17)19-15(27)3-2-5-33-19)10-40-38-23(36-39-40)24(28,29)25(30,31)32/h2-3,5,7-9,16H,4,6,10H2,1H3,(H,34,42)(H,35,43)/t16-/m1/s1.
What are the key properties of N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 674.37 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-[[(3R)-2-oxooxolan-3-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58047710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).