N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide

C18H18Cl2FN5O — CID 58282795

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
SMILESCn1nccc1-n1c(Cl)cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)c1Cl
InChIInChI=1S/C18H18Cl2FN5O/c1-25-16(5-6-23-25)26-15(19)9-14(17(26)20)18(27)24-13(10-22)8-11-3-2-4-12(21)7-11/h2-7,9,13H,8,10,22H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyWYSCIJXMGKGNSP-ZDUSSCGKSA-N
MW410.28 g/mol
LogP2.96
Rot. Bonds6

About N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide (PubChem CID 58282795) has the molecular formula C18H18Cl2FN5O and a molecular weight of 410.28 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
PubChem CID58282795
Molecular FormulaC18H18Cl2FN5O
Molecular Weight410.28 g/mol
Exact Mass409.09
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
SMILESCn1nccc1-n1c(Cl)cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)c1Cl
InChIInChI=1S/C18H18Cl2FN5O/c1-25-16(5-6-23-25)26-15(19)9-14(17(26)20)18(27)24-13(10-22)8-11-3-2-4-12(21)7-11/h2-7,9,13H,8,10,22H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyWYSCIJXMGKGNSP-ZDUSSCGKSA-N
XLogP2.96
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 59355000
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-5-carboxamide
CID 75044673
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
CID 71072671
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
CID 46843056
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 24997128
(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine
CID 151033260
N-(1-amino-3-phenylpropan-2-yl)-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24993446
N-(1-amino-3-phenylpropan-2-yl)-2,4-difluorobenzamide
CID 63754320
N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 122599574
N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 90230270
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-methyl-5-(5-methyl-7-oxo-6,8-dihydro-1,5-naphthyridin-4-yl)thiophene-3-carboxamide
CID 175115277
N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-2-(2-methylpyrazol-3-yl)-1,3-thiazole-5-carboxamide
CID 58226869

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide (CID 58282795) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide is Cn1nccc1-n1c(Cl)cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)c1Cl.
What is the InChIKey of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide?
The InChIKey is WYSCIJXMGKGNSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18Cl2FN5O/c1-25-16(5-6-23-25)26-15(19)9-14(17(26)20)18(27)24-13(10-22)8-11-3-2-4-12(21)7-11/h2-7,9,13H,8,10,22H2,1H3,(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide has a molecular weight of 410.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2,5-dichloro-1-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 58282795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).