N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide

C18H15ClF2N6O — CID 66576440

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3F)n2)[nH]1
InChIInChI=1S/C18H15ClF2N6O/c1-9(24-18(28)15-7-23-10(2)25-15)8-27-4-3-14(26-27)11-5-13(20)12(6-22)16(19)17(11)21/h3-5,7,9H,8H2,1-2H3,(H,23,25)(H,24,28)/t9-/m0/s1
InChIKeyWASMDNVMIQGCPF-VIFPVBQESA-N
MW404.81 g/mol
LogP3.20
Rot. Bonds5

About N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide (PubChem CID 66576440) has the molecular formula C18H15ClF2N6O and a molecular weight of 404.81 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
PubChem CID66576440
Molecular FormulaC18H15ClF2N6O
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3F)n2)[nH]1
InChIInChI=1S/C18H15ClF2N6O/c1-9(24-18(28)15-7-23-10(2)25-15)8-27-4-3-14(26-27)11-5-13(20)12(6-22)16(19)17(11)21/h3-5,7,9H,8H2,1-2H3,(H,23,25)(H,24,28)/t9-/m0/s1
InChIKeyWASMDNVMIQGCPF-VIFPVBQESA-N
XLogP3.20
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide (CID 66576440) is N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide is Cc1ncc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3F)n2)[nH]1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The InChIKey is WASMDNVMIQGCPF-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15ClF2N6O/c1-9(24-18(28)15-7-23-10(2)25-15)8-27-4-3-14(26-27)11-5-13(20)12(6-22)16(19)17(11)21/h3-5,7,9H,8H2,1-2H3,(H,23,25)(H,24,28)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide has a molecular weight of 404.81 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyano-2,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 66576440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).