N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

C21H22F3N3O — CID 175570263

IUPACN-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)C1CC(F)CN1
InChIInChI=1S/C21H22F3N3O/c22-16-8-18(26-12-16)20(28)27-19(13-4-2-1-3-5-13)17-7-6-14(11-25-17)15-9-21(23,24)10-15/h1-7,11,15-16,18-19,26H,8-10,12H2,(H,27,28)
InChIKeyFKZYICYUGAMJHI-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.50
Rot. Bonds5

About N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 175570263) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID175570263
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC NameN-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)C1CC(F)CN1
InChIInChI=1S/C21H22F3N3O/c22-16-8-18(26-12-16)20(28)27-19(13-4-2-1-3-5-13)17-7-6-14(11-25-17)15-9-21(23,24)10-15/h1-7,11,15-16,18-19,26H,8-10,12H2,(H,27,28)
InChIKeyFKZYICYUGAMJHI-UHFFFAOYSA-N
XLogP3.50
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-fluoro-N-[(4-methyl-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 175570288
4-fluoro-N-[(4-methyl-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 175570286
(2R)-4-fluoro-N-[(4-methyl-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 175570287
N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139436
1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 165140634
(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138419
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140537
(2S,4R)-1-acetyl-N-[(S)-(5-cyclobutyl-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 175878124
(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139864
4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71204704
(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 175772816
2-oxo-N-[phenyl(pyridin-2-yl)methyl]imidazolidine-4-carboxamide
CID 167790880

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (CID 175570263) is N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)C1CC(F)CN1.
What is the InChIKey of N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is FKZYICYUGAMJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c22-16-8-18(26-12-16)20(28)27-19(13-4-2-1-3-5-13)17-7-6-14(11-25-17)15-9-21(23,24)10-15/h1-7,11,15-16,18-19,26H,8-10,12H2,(H,27,28).
What are the key properties of N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 175570263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).