N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide

C37H37ClF2N9O3+ — CID 166473935

IUPACN-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(-c3cn[nH]c3-c3ccccn3)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](C)(C)C3)CC2)c(Cl)c1
InChIInChI=1S/C37H36ClF2N9O3/c1-46-30(26-10-9-24(31(39)32(26)40)27-19-43-45-33(27)29-6-4-5-12-41-29)20-42-34(46)35(50)44-23-7-8-25(28(38)18-23)37(52)48-15-13-47(14-16-48)36(51)22-11-17-49(2,3)21-22/h4-10,12,18-20,22H,11,13-17,21H2,1-3H3,(H-,41,43,44,45,50,52)/p+1
InChIKeyFVDPNUMLOPTKFI-UHFFFAOYSA-O
MW729.21 g/mol
LogP5.10
Rot. Bonds7

About N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166473935) has the molecular formula C37H37ClF2N9O3+ and a molecular weight of 729.21 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide
PubChem CID166473935
Molecular FormulaC37H37ClF2N9O3+
Molecular Weight729.21 g/mol
Exact Mass728.27
IUPAC NameN-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(-c3cn[nH]c3-c3ccccn3)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](C)(C)C3)CC2)c(Cl)c1
InChIInChI=1S/C37H36ClF2N9O3/c1-46-30(26-10-9-24(31(39)32(26)40)27-19-43-45-33(27)29-6-4-5-12-41-29)20-42-34(46)35(50)44-23-7-8-25(28(38)18-23)37(52)48-15-13-47(14-16-48)36(51)22-11-17-49(2,3)21-22/h4-10,12,18-20,22H,11,13-17,21H2,1-3H3,(H-,41,43,44,45,50,52)/p+1
InChIKeyFVDPNUMLOPTKFI-UHFFFAOYSA-O
XLogP5.10
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.21
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide (CID 166473935) is N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(-c3cn[nH]c3-c3ccccn3)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](C)(C)C3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is FVDPNUMLOPTKFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36ClF2N9O3/c1-46-30(26-10-9-24(31(39)32(26)40)27-19-43-45-33(27)29-6-4-5-12-41-29)20-42-34(46)35(50)44-23-7-8-25(28(38)18-23)37(52)48-15-13-47(14-16-48)36(51)22-11-17-49(2,3)21-22/h4-10,12,18-20,22H,11,13-17,21H2,1-3H3,(H-,41,43,44,45,50,52)/p+1.
What are the key properties of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 729.21 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166473935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).