6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide

C25H25ClN6O2 — CID 139445907

IUPAC6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide
SMILESCCN[C@H]1C[C@@H](CO)N(c2cc(-c3cnccc3C#N)ccc2NC(=O)c2cccc(Cl)n2)C1
InChIInChI=1S/C25H25ClN6O2/c1-2-29-18-11-19(15-33)32(14-18)23-10-16(20-13-28-9-8-17(20)12-27)6-7-21(23)31-25(34)22-4-3-5-24(26)30-22/h3-10,13,18-19,29,33H,2,11,14-15H2,1H3,(H,31,34)/t18-,19-/m0/s1
InChIKeyLEXAFCJZHHHICZ-OALUTQOASA-N
MW476.97 g/mol
LogP3.47
Rot. Bonds7

About 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide

6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide (PubChem CID 139445907) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide
PubChem CID139445907
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide
SMILESCCN[C@H]1C[C@@H](CO)N(c2cc(-c3cnccc3C#N)ccc2NC(=O)c2cccc(Cl)n2)C1
InChIInChI=1S/C25H25ClN6O2/c1-2-29-18-11-19(15-33)32(14-18)23-10-16(20-13-28-9-8-17(20)12-27)6-7-21(23)31-25(34)22-4-3-5-24(26)30-22/h3-10,13,18-19,29,33H,2,11,14-15H2,1H3,(H,31,34)/t18-,19-/m0/s1
InChIKeyLEXAFCJZHHHICZ-OALUTQOASA-N
XLogP3.47
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide (CID 139445907) is 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide is CCN[C@H]1C[C@@H](CO)N(c2cc(-c3cnccc3C#N)ccc2NC(=O)c2cccc(Cl)n2)C1.
What is the InChIKey of 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is LEXAFCJZHHHICZ-OALUTQOASA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-2-29-18-11-19(15-33)32(14-18)23-10-16(20-13-28-9-8-17(20)12-27)6-7-21(23)31-25(34)22-4-3-5-24(26)30-22/h3-10,13,18-19,29,33H,2,11,14-15H2,1H3,(H,31,34)/t18-,19-/m0/s1.
What are the key properties of 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide?
6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 476.97 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(4-cyano-3-pyridinyl)-2-[(2S,4S)-4-(ethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139445907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).