(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

C18H20FN5O2 — CID 95155477

IUPAC(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CCN(C(=O)NCc2cccnc2)C1
InChIInChI=1S/C18H20FN5O2/c19-14-3-5-15(6-4-14)22-17(25)23-16-7-9-24(12-16)18(26)21-11-13-2-1-8-20-10-13/h1-6,8,10,16H,7,9,11-12H2,(H,21,26)(H2,22,23,25)/t16-/m0/s1
InChIKeyMYICGRPMYPBNJE-INIZCTEOSA-N
MW357.39 g/mol
LogP2.33
Rot. Bonds4

About (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 95155477) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID95155477
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CCN(C(=O)NCc2cccnc2)C1
InChIInChI=1S/C18H20FN5O2/c19-14-3-5-15(6-4-14)22-17(25)23-16-7-9-24(12-16)18(26)21-11-13-2-1-8-20-10-13/h1-6,8,10,16H,7,9,11-12H2,(H,21,26)(H2,22,23,25)/t16-/m0/s1
InChIKeyMYICGRPMYPBNJE-INIZCTEOSA-N
XLogP2.33
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylamino)pyrrolidine-1-carboxamide
CID 53185419
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 95302516
1-(4-fluorophenyl)-3-[(3R)-1-(2-pyridin-4-ylethyl)pyrrolidin-3-yl]urea
CID 95336201
1-(4-fluorophenyl)-3-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]urea
CID 119310459
1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 119310461
1-[3-(4-fluoroanilino)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 45251610
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
(2R,3R)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492653
(2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492655
5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646109
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
1-[(3R)-1-methylpyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 59781432

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide (CID 95155477) is (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)cc1)N[C@H]1CCN(C(=O)NCc2cccnc2)C1.
What is the InChIKey of (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is MYICGRPMYPBNJE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-14-3-5-15(6-4-14)22-17(25)23-16-7-9-24(12-16)18(26)21-11-13-2-1-8-20-10-13/h1-6,8,10,16H,7,9,11-12H2,(H,21,26)(H2,22,23,25)/t16-/m0/s1.
What are the key properties of (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide?
(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95155477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).