[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid

C18H17ClFN3O3 — CID 155288050

IUPAC[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid
SMILESC[C@@H](NC(=O)O)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl
InChIInChI=1S/C18H17ClFN3O3/c1-9(22-18(25)26)12-5-4-11(6-14(12)19)13-7-16(21-8-15(13)20)23-17(24)10-2-3-10/h4-10,22H,2-3H2,1H3,(H,25,26)(H,21,23,24)/t9-/m1/s1
InChIKeyWURMTBPUCYBQQP-SECBINFHSA-N
MW377.80 g/mol
LogP4.22
Rot. Bonds5

About [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid

[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid (PubChem CID 155288050) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid
PubChem CID155288050
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid
SMILESC[C@@H](NC(=O)O)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl
InChIInChI=1S/C18H17ClFN3O3/c1-9(22-18(25)26)12-5-4-11(6-14(12)19)13-7-16(21-8-15(13)20)23-17(24)10-2-3-10/h4-10,22H,2-3H2,1H3,(H,25,26)(H,21,23,24)/t9-/m1/s1
InChIKeyWURMTBPUCYBQQP-SECBINFHSA-N
XLogP4.22
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethylcarbamic acid
CID 155288407
N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride
CID 167604387
[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid
CID 155288648
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673773
N-[7-(4-fluoro-5-hydroxy-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974850
N-[5-(5-fluoro-2-methyl-4-pyridinyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 164605683
methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate
CID 67974657
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]cyclopropanecarboxamide
CID 31462274
N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115252
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
N-[7-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115120

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid?
The IUPAC name of [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid (CID 155288050) is [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid is C[C@@H](NC(=O)O)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.
What is the InChIKey of [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid?
The InChIKey is WURMTBPUCYBQQP-SECBINFHSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c1-9(22-18(25)26)12-5-4-11(6-14(12)19)13-7-16(21-8-15(13)20)23-17(24)10-2-3-10/h4-10,22H,2-3H2,1H3,(H,25,26)(H,21,23,24)/t9-/m1/s1.
What are the key properties of [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid?
[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid has a molecular weight of 377.80 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 155288050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).