N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

C28H27ClF4N6O4 — CID 156807552

IUPACN-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCCN3)CC2)c(Cl)c1
InChIInChI=1S/C28H27ClF4N6O4/c1-37-20(17-6-7-21(43-28(32)33)23(31)22(17)30)14-35-24(37)25(40)36-15-4-5-16(18(29)13-15)26(41)38-9-11-39(12-10-38)27(42)19-3-2-8-34-19/h4-7,13-14,19,28,34H,2-3,8-12H2,1H3,(H,36,40)
InChIKeyRXSNMINKEOQXTR-UHFFFAOYSA-N
MW623.01 g/mol
LogP3.91
Rot. Bonds7

About N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807552) has the molecular formula C28H27ClF4N6O4 and a molecular weight of 623.01 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
PubChem CID156807552
Molecular FormulaC28H27ClF4N6O4
Molecular Weight623.01 g/mol
Exact Mass622.17
IUPAC NameN-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCCN3)CC2)c(Cl)c1
InChIInChI=1S/C28H27ClF4N6O4/c1-37-20(17-6-7-21(43-28(32)33)23(31)22(17)30)14-35-24(37)25(40)36-15-4-5-16(18(29)13-15)26(41)38-9-11-39(12-10-38)27(42)19-3-2-8-34-19/h4-7,13-14,19,28,34H,2-3,8-12H2,1H3,(H,36,40)
InChIKeyRXSNMINKEOQXTR-UHFFFAOYSA-N
XLogP3.91
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.01
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (CID 156807552) is N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCCN3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is RXSNMINKEOQXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF4N6O4/c1-37-20(17-6-7-21(43-28(32)33)23(31)22(17)30)14-35-24(37)25(40)36-15-4-5-16(18(29)13-15)26(41)38-9-11-39(12-10-38)27(42)19-3-2-8-34-19/h4-7,13-14,19,28,34H,2-3,8-12H2,1H3,(H,36,40).
What are the key properties of N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 623.01 g/mol, XLogP of 3.91, 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-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).