5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide

C25H24F3N7O3 — CID 11541003

IUPAC5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC3(CNc4ncccn4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H24F3N7O3/c1-13(29)20-19(21(36)35-24(8-9-24)12-32-23-30-10-3-11-31-23)34-22(38-20)15-4-6-16(37-2)18-14(15)5-7-17(33-18)25(26,27)28/h3-7,10-11,13H,8-9,12,29H2,1-2H3,(H,35,36)(H,30,31,32)/t13-/m0/s1
InChIKeyVCBNMVIXMPSBPB-ZDUSSCGKSA-N
MW527.51 g/mol
LogP4.10
Rot. Bonds8

About 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide (PubChem CID 11541003) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide
PubChem CID11541003
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC3(CNc4ncccn4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H24F3N7O3/c1-13(29)20-19(21(36)35-24(8-9-24)12-32-23-30-10-3-11-31-23)34-22(38-20)15-4-6-16(37-2)18-14(15)5-7-17(33-18)25(26,27)28/h3-7,10-11,13H,8-9,12,29H2,1-2H3,(H,35,36)(H,30,31,32)/t13-/m0/s1
InChIKeyVCBNMVIXMPSBPB-ZDUSSCGKSA-N
XLogP4.10
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide (CID 11541003) is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NC3(CNc4ncccn4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide?
The InChIKey is VCBNMVIXMPSBPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-13(29)20-19(21(36)35-24(8-9-24)12-32-23-30-10-3-11-31-23)34-22(38-20)15-4-6-16(37-2)18-14(15)5-7-17(33-18)25(26,27)28/h3-7,10-11,13H,8-9,12,29H2,1-2H3,(H,35,36)(H,30,31,32)/t13-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-[(pyrimidin-2-ylamino)methyl]cyclopropyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11541003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).