2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

C21H21ClF5N3O3 — CID 87620615

IUPAC2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H](O)CN2CCCC2)c1)c1cccnc1Cl
InChIInChI=1S/C21H21ClF5N3O3/c22-18-15(4-3-7-28-18)19(32)29-13-5-6-16(20(23,24)21(25,26)27)17(10-13)33-12-14(31)11-30-8-1-2-9-30/h3-7,10,14,31H,1-2,8-9,11-12H2,(H,29,32)/t14-/m0/s1
InChIKeyZTYZAMAOXVKOST-AWEZNQCLSA-N
MW493.86 g/mol
LogP4.48
Rot. Bonds8

About 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (PubChem CID 87620615) has the molecular formula C21H21ClF5N3O3 and a molecular weight of 493.86 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
PubChem CID87620615
Molecular FormulaC21H21ClF5N3O3
Molecular Weight493.86 g/mol
Exact Mass493.12
IUPAC Name2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H](O)CN2CCCC2)c1)c1cccnc1Cl
InChIInChI=1S/C21H21ClF5N3O3/c22-18-15(4-3-7-28-18)19(32)29-13-5-6-16(20(23,24)21(25,26)27)17(10-13)33-12-14(31)11-30-8-1-2-9-30/h3-7,10,14,31H,1-2,8-9,11-12H2,(H,29,32)/t14-/m0/s1
InChIKeyZTYZAMAOXVKOST-AWEZNQCLSA-N
XLogP4.48
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.86
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid
CID 158218178
tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate
CID 87959620
N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959100
N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959098
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]pyridine-3-carboxamide
CID 26901535
2-chloro-N-(4-ethoxy-3-fluorophenyl)pyridine-3-carboxamide
CID 115588705
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
4-cyclopropyl-N-[4-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243865
N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857933
3-[(2-hydroxy-3-piperidin-1-ylpropoxy)carbamoyl]pyridine-2-carbonyl chloride
CID 87474648
2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 87832771
2-chloro-N-(4-methoxy-3-methylphenyl)pyridine-3-carboxamide
CID 61072257

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (CID 87620615) is 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H](O)CN2CCCC2)c1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is ZTYZAMAOXVKOST-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClF5N3O3/c22-18-15(4-3-7-28-18)19(32)29-13-5-6-16(20(23,24)21(25,26)27)17(10-13)33-12-14(31)11-30-8-1-2-9-30/h3-7,10,14,31H,1-2,8-9,11-12H2,(H,29,32)/t14-/m0/s1.
What are the key properties of 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 493.86 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87620615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).