3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide

C25H28ClFN4O2 — CID 145173255

IUPAC3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide
SMILESCc1noc(C)c1-c1ccc(N[C@H]2CCNC2)c(NC(=O)C(C)Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C25H28ClFN4O2/c1-14(10-17-4-6-20(26)21(27)11-17)25(32)30-23-12-18(24-15(2)31-33-16(24)3)5-7-22(23)29-19-8-9-28-13-19/h4-7,11-12,14,19,28-29H,8-10,13H2,1-3H3,(H,30,32)/t14?,19-/m0/s1
InChIKeyJXWHDEGOVIBTSA-PKDNWHCCSA-N
MW470.98 g/mol
LogP5.34
Rot. Bonds7

About 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide

3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide (PubChem CID 145173255) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide
PubChem CID145173255
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide
SMILESCc1noc(C)c1-c1ccc(N[C@H]2CCNC2)c(NC(=O)C(C)Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C25H28ClFN4O2/c1-14(10-17-4-6-20(26)21(27)11-17)25(32)30-23-12-18(24-15(2)31-33-16(24)3)5-7-22(23)29-19-8-9-28-13-19/h4-7,11-12,14,19,28-29H,8-10,13H2,1-3H3,(H,30,32)/t14?,19-/m0/s1
InChIKeyJXWHDEGOVIBTSA-PKDNWHCCSA-N
XLogP5.34
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122649160
4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122642170
3-(3-fluorophenyl)-2-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119452340
N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 153291191
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 134457476
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 142331099
N-[2-chloro-4-(fluoromethyl)phenyl]pyrrolidin-3-amine
CID 115036943
3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid
CID 154948569
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
CID 159628471
1-N-(3,3-difluorocyclopentyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine
CID 153291200
N-(2-chloro-4-methylphenyl)pyrrolidin-3-amine
CID 79724113
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430644

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide (CID 145173255) is 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide is Cc1noc(C)c1-c1ccc(N[C@H]2CCNC2)c(NC(=O)C(C)Cc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide?
The InChIKey is JXWHDEGOVIBTSA-PKDNWHCCSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-14(10-17-4-6-20(26)21(27)11-17)25(32)30-23-12-18(24-15(2)31-33-16(24)3)5-7-22(23)29-19-8-9-28-13-19/h4-7,11-12,14,19,28-29H,8-10,13H2,1-3H3,(H,30,32)/t14?,19-/m0/s1.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide?
3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide has a molecular weight of 470.98 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 145173255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).