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

C24H25FN4O2S — CID 175115277

IUPACN-[(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
SMILESCc1sc(-c2ccnc3c2N(C)CC(=O)C3)cc1C(=O)N[C@H](CN)Cc1cccc(F)c1
InChIInChI=1S/C24H25FN4O2S/c1-14-20(24(31)28-17(12-26)9-15-4-3-5-16(25)8-15)11-22(32-14)19-6-7-27-21-10-18(30)13-29(2)23(19)21/h3-8,11,17H,9-10,12-13,26H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyBOSRDHRXKPCPKW-KRWDZBQOSA-N
MW452.56 g/mol
LogP3.12
Rot. Bonds6

About 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

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 (PubChem CID 175115277) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID175115277
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC NameN-[(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
SMILESCc1sc(-c2ccnc3c2N(C)CC(=O)C3)cc1C(=O)N[C@H](CN)Cc1cccc(F)c1
InChIInChI=1S/C24H25FN4O2S/c1-14-20(24(31)28-17(12-26)9-15-4-3-5-16(25)8-15)11-22(32-14)19-6-7-27-21-10-18(30)13-29(2)23(19)21/h3-8,11,17H,9-10,12-13,26H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyBOSRDHRXKPCPKW-KRWDZBQOSA-N
XLogP3.12
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc(-c2ccnc3c2N(C)CC(=O)C3)cc1C(=O)N[C@H](CN)Cc1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is BOSRDHRXKPCPKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-14-20(24(31)28-17(12-26)9-15-4-3-5-16(25)8-15)11-22(32-14)19-6-7-27-21-10-18(30)13-29(2)23(19)21/h3-8,11,17H,9-10,12-13,26H2,1-2H3,(H,28,31)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.56 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175115277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).