4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

C22H22ClFN4O2 — CID 91820701

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O
InChIInChI=1S/C22H22ClFN4O2/c1-3-14-11-26-21(16-8-15(23)4-5-18(16)24)9-20(14)28-19-6-7-25-12-17(19)22(30)27-10-13(2)29/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1
InChIKeyOGPVQKHTKOAKDQ-ZDUSSCGKSA-N
MW428.90 g/mol
LogP4.35
Rot. Bonds7

About 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 91820701) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID91820701
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O
InChIInChI=1S/C22H22ClFN4O2/c1-3-14-11-26-21(16-8-15(23)4-5-18(16)24)9-20(14)28-19-6-7-25-12-17(19)22(30)27-10-13(2)29/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1
InChIKeyOGPVQKHTKOAKDQ-ZDUSSCGKSA-N
XLogP4.35
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (CID 91820701) is 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is CCc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is OGPVQKHTKOAKDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-3-14-11-26-21(16-8-15(23)4-5-18(16)24)9-20(14)28-19-6-7-25-12-17(19)22(30)27-10-13(2)29/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 91820701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).