N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C29H29ClF2N6O5 — CID 167211312

About N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 167211312) has the molecular formula C29H29ClF2N6O5 and a molecular weight of 615.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 167211312
• Molecular Formula: C29H29ClF2N6O5
• Molecular Weight: 615.04 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NC(=O)[C@@H]5CC(O)=CN5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H29ClF2N6O5/c1-37-22(19-5-6-23(43-2)25(32)24(19)31)14-34-26(37)28(41)36-16-3-4-18(20(30)11-16)29(42)38-9-7-15(8-10-38)35-27(40)21-12-17(39)13-33-21/h3-6,11,13-15,21,33,39H,7-10,12H2,1-2H3,(H,35,40)(H,36,41)/t21-/m0/s1
• InChIKey: JYTACLRRTRUYJY-NRFANRHFSA-N
• XLogP: 3.76
• TPSA: 137.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.04
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 167211312) is N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NC(=O)[C@@H]5CC(O)=CN5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is JYTACLRRTRUYJY-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29ClF2N6O5/c1-37-22(19-5-6-23(43-2)25(32)24(19)31)14-34-26(37)28(41)36-16-3-4-18(20(30)11-16)29(42)38-9-7-15(8-10-38)35-27(40)21-12-17(39)13-33-21/h3-6,11,13-15,21,33,39H,7-10,12H2,1-2H3,(H,35,40)(H,36,41)/t21-/m0/s1.

What are the key properties of N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 615.04 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 167211312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).