(3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide

C25H33Cl2N5O3 — CID 50991132

IUPAC(3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1C[C@@H](C(=O)Nc2cc(-c3nc(NCC4CCOC(C)(C)C4)ccc3Cl)c(Cl)cn2)CN1
InChIInChI=1S/C25H33Cl2N5O3/c1-25(2)10-15(6-7-35-25)11-29-21-5-4-19(26)23(31-21)18-9-22(30-13-20(18)27)32-24(33)16-8-17(14-34-3)28-12-16/h4-5,9,13,15-17,28H,6-8,10-12,14H2,1-3H3,(H,29,31)(H,30,32,33)/t15?,16-,17+/m1/s1
InChIKeyNACTVFSMMWNXGY-FGJGXXMFSA-N
MW522.48 g/mol
LogP4.63
Rot. Bonds8

About (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide

(3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 50991132) has the molecular formula C25H33Cl2N5O3 and a molecular weight of 522.48 g/mol. Its IUPAC name is (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID50991132
Molecular FormulaC25H33Cl2N5O3
Molecular Weight522.48 g/mol
Exact Mass521.20
IUPAC Name(3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1C[C@@H](C(=O)Nc2cc(-c3nc(NCC4CCOC(C)(C)C4)ccc3Cl)c(Cl)cn2)CN1
InChIInChI=1S/C25H33Cl2N5O3/c1-25(2)10-15(6-7-35-25)11-29-21-5-4-19(26)23(31-21)18-9-22(30-13-20(18)27)32-24(33)16-8-17(14-34-3)28-12-16/h4-5,9,13,15-17,28H,6-8,10-12,14H2,1-3H3,(H,29,31)(H,30,32,33)/t15?,16-,17+/m1/s1
InChIKeyNACTVFSMMWNXGY-FGJGXXMFSA-N
XLogP4.63
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide (CID 50991132) is (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1C[C@@H](C(=O)Nc2cc(-c3nc(NCC4CCOC(C)(C)C4)ccc3Cl)c(Cl)cn2)CN1.
What is the InChIKey of (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is NACTVFSMMWNXGY-FGJGXXMFSA-N. The full InChI is InChI=1S/C25H33Cl2N5O3/c1-25(2)10-15(6-7-35-25)11-29-21-5-4-19(26)23(31-21)18-9-22(30-13-20(18)27)32-24(33)16-8-17(14-34-3)28-12-16/h4-5,9,13,15-17,28H,6-8,10-12,14H2,1-3H3,(H,29,31)(H,30,32,33)/t15?,16-,17+/m1/s1.
What are the key properties of (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide?
(3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 522.48 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-5-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 50991132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).