N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C21H22FN5O3 — CID 67205627

IUPACN-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H22FN5O3/c1-12-19(13(2)30-27-12)21(29)26-17(9-14-3-6-16(22)7-4-14)20(28)25-11-15-5-8-18(23)24-10-15/h3-8,10,17H,9,11H2,1-2H3,(H2,23,24)(H,25,28)(H,26,29)/t17-/m0/s1
InChIKeySUXOQHQNMWJUEW-KRWDZBQOSA-N
MW411.44 g/mol
LogP2.07
Rot. Bonds7

About N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 67205627) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID67205627
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC NameN-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H22FN5O3/c1-12-19(13(2)30-27-12)21(29)26-17(9-14-3-6-16(22)7-4-14)20(28)25-11-15-5-8-18(23)24-10-15/h3-8,10,17H,9,11H2,1-2H3,(H2,23,24)(H,25,28)(H,26,29)/t17-/m0/s1
InChIKeySUXOQHQNMWJUEW-KRWDZBQOSA-N
XLogP2.07
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 67205627) is N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is SUXOQHQNMWJUEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-12-19(13(2)30-27-12)21(29)26-17(9-14-3-6-16(22)7-4-14)20(28)25-11-15-5-8-18(23)24-10-15/h3-8,10,17H,9,11H2,1-2H3,(H2,23,24)(H,25,28)(H,26,29)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 67205627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).