N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide

C31H37ClN6O2 — CID 69034357

IUPACN-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)c1cc(Nc2nc3ccc(Oc4ccnc(NC(=O)C5CCN(C(C)C)CC5)c4)cc3n2C)ccc1Cl
InChIInChI=1S/C31H37ClN6O2/c1-19(2)25-16-22(6-8-26(25)32)34-31-35-27-9-7-23(17-28(27)37(31)5)40-24-10-13-33-29(18-24)36-30(39)21-11-14-38(15-12-21)20(3)4/h6-10,13,16-21H,11-12,14-15H2,1-5H3,(H,34,35)(H,33,36,39)
InChIKeyWXWVAHRZXMWZOP-UHFFFAOYSA-N
MW561.13 g/mol
LogP7.34
Rot. Bonds8

About N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide

N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide (PubChem CID 69034357) has the molecular formula C31H37ClN6O2 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide
PubChem CID69034357
Molecular FormulaC31H37ClN6O2
Molecular Weight561.13 g/mol
Exact Mass560.27
IUPAC NameN-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)c1cc(Nc2nc3ccc(Oc4ccnc(NC(=O)C5CCN(C(C)C)CC5)c4)cc3n2C)ccc1Cl
InChIInChI=1S/C31H37ClN6O2/c1-19(2)25-16-22(6-8-26(25)32)34-31-35-27-9-7-23(17-28(27)37(31)5)40-24-10-13-33-29(18-24)36-30(39)21-11-14-38(15-12-21)20(3)4/h6-10,13,16-21H,11-12,14-15H2,1-5H3,(H,34,35)(H,33,36,39)
InChIKeyWXWVAHRZXMWZOP-UHFFFAOYSA-N
XLogP7.34
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.13
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide (CID 69034357) is N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide is CC(C)c1cc(Nc2nc3ccc(Oc4ccnc(NC(=O)C5CCN(C(C)C)CC5)c4)cc3n2C)ccc1Cl.
What is the InChIKey of N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is WXWVAHRZXMWZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O2/c1-19(2)25-16-22(6-8-26(25)32)34-31-35-27-9-7-23(17-28(27)37(31)5)40-24-10-13-33-29(18-24)36-30(39)21-11-14-38(15-12-21)20(3)4/h6-10,13,16-21H,11-12,14-15H2,1-5H3,(H,34,35)(H,33,36,39).
What are the key properties of N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide?
N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 561.13 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 69034357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).