2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide

C35H35ClFN5O3 — CID 142325747

IUPAC2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide
SMILESNc1ncc(-c2ccccc2OCC2CCNCC2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C35H35ClFN5O3/c36-31-18-26(37)9-10-28(31)23-5-7-24(8-6-23)35(44)42-16-13-27(20-42)41-34(43)30-17-25(19-40-33(30)38)29-3-1-2-4-32(29)45-21-22-11-14-39-15-12-22/h1-10,17-19,22,27,39H,11-16,20-21H2,(H2,38,40)(H,41,43)/t27-/m1/s1
InChIKeyCHRIEONCKAPTNX-HHHXNRCGSA-N
MW628.15 g/mol
LogP5.81
Rot. Bonds8

About 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 142325747) has the molecular formula C35H35ClFN5O3 and a molecular weight of 628.15 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide
PubChem CID142325747
Molecular FormulaC35H35ClFN5O3
Molecular Weight628.15 g/mol
Exact Mass627.24
IUPAC Name2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide
SMILESNc1ncc(-c2ccccc2OCC2CCNCC2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C35H35ClFN5O3/c36-31-18-26(37)9-10-28(31)23-5-7-24(8-6-23)35(44)42-16-13-27(20-42)41-34(43)30-17-25(19-40-33(30)38)29-3-1-2-4-32(29)45-21-22-11-14-39-15-12-22/h1-10,17-19,22,27,39H,11-16,20-21H2,(H2,38,40)(H,41,43)/t27-/m1/s1
InChIKeyCHRIEONCKAPTNX-HHHXNRCGSA-N
XLogP5.81
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide (CID 142325747) is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide is Nc1ncc(-c2ccccc2OCC2CCNCC2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1.
What is the InChIKey of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is CHRIEONCKAPTNX-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H35ClFN5O3/c36-31-18-26(37)9-10-28(31)23-5-7-24(8-6-23)35(44)42-16-13-27(20-42)41-34(43)30-17-25(19-40-33(30)38)29-3-1-2-4-32(29)45-21-22-11-14-39-15-12-22/h1-10,17-19,22,27,39H,11-16,20-21H2,(H2,38,40)(H,41,43)/t27-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 628.15 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(piperidin-4-ylmethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 142325747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).