(3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine

C18H21ClFN3S — CID 100732502

IUPAC(3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine
SMILESC[C@H](N[C@H]1CCN(c2ncccc2F)C1)[C@@H]1C[C@H]1c1ccc(Cl)s1
InChIInChI=1S/C18H21ClFN3S/c1-11(13-9-14(13)16-4-5-17(19)24-16)22-12-6-8-23(10-12)18-15(20)3-2-7-21-18/h2-5,7,11-14,22H,6,8-10H2,1H3/t11-,12-,13-,14+/m0/s1
InChIKeyAEAYUWJGVVJONC-XDQVBPFNSA-N
MW365.91 g/mol
LogP4.30
Rot. Bonds5

About (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine

(3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine (PubChem CID 100732502) has the molecular formula C18H21ClFN3S and a molecular weight of 365.91 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine
PubChem CID100732502
Molecular FormulaC18H21ClFN3S
Molecular Weight365.91 g/mol
Exact Mass365.11
IUPAC Name(3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine
SMILESC[C@H](N[C@H]1CCN(c2ncccc2F)C1)[C@@H]1C[C@H]1c1ccc(Cl)s1
InChIInChI=1S/C18H21ClFN3S/c1-11(13-9-14(13)16-4-5-17(19)24-16)22-12-6-8-23(10-12)18-15(20)3-2-7-21-18/h2-5,7,11-14,22H,6,8-10H2,1H3/t11-,12-,13-,14+/m0/s1
InChIKeyAEAYUWJGVVJONC-XDQVBPFNSA-N
XLogP4.30
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-6-fluoro-N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]benzamide
CID 71921906
(3S)-1-(3-fluoro-2-pyridinyl)-N-[(1S)-1-quinolin-2-ylethyl]pyrrolidin-3-amine
CID 97323599
(3S)-1-(3-fluoro-2-pyridinyl)-N-[(1R)-1-quinolin-2-ylethyl]pyrrolidin-3-amine
CID 97323600
2-(dimethylamino)-N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 84592874
2-(3-chloro-4-methylpiperidin-1-yl)-3-fluoropyridine
CID 102960811
(3R)-1-(3-fluoro-2-pyridinyl)-N-[(3S)-2,2,5,5-tetramethyloxolan-3-yl]pyrrolidin-3-amine
CID 97233255
N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 133491003
N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-(methylcarbamoylamino)azetidine-1-carboxamide
CID 119051968
2-(3-bromopyrrolidin-1-yl)-3-fluoropyridine
CID 80666888
5-chloro-N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-1-benzofuran-2-carboxamide
CID 126773696
N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-oxo-1H-pyridine-2-carboxamide
CID 136564462
(3S)-1-(3-fluoro-2-pyridinyl)-N-[(R)-1H-imidazol-2-yl(phenyl)methyl]pyrrolidin-3-amine
CID 99620171

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine (CID 100732502) is (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine is C[C@H](N[C@H]1CCN(c2ncccc2F)C1)[C@@H]1C[C@H]1c1ccc(Cl)s1.
What is the InChIKey of (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine?
The InChIKey is AEAYUWJGVVJONC-XDQVBPFNSA-N. The full InChI is InChI=1S/C18H21ClFN3S/c1-11(13-9-14(13)16-4-5-17(19)24-16)22-12-6-8-23(10-12)18-15(20)3-2-7-21-18/h2-5,7,11-14,22H,6,8-10H2,1H3/t11-,12-,13-,14+/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine?
(3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine has a molecular weight of 365.91 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropyl]ethyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-amine is sourced from PubChem (CID 100732502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).