N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide

C26H28F3N7O — CID 71004942

IUPACN-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide
SMILESCN[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5ccc(C(=O)NC(C)C)cc5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C26H28F3N7O/c1-15(2)31-25(37)17-5-4-16-6-8-20(32-21(16)12-17)24-34-33-22-9-7-18(13-36(22)24)23(26(27,28)29)35-11-10-19(14-35)30-3/h4-9,12-13,15,19,23,30H,10-11,14H2,1-3H3,(H,31,37)/t19-,23+/m0/s1
InChIKeyXLULGWVUPBQVOS-WMZHIEFXSA-N
MW511.55 g/mol
LogP3.98
Rot. Bonds6

About N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide

N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide (PubChem CID 71004942) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide
PubChem CID71004942
Molecular FormulaC26H28F3N7O
Molecular Weight511.55 g/mol
Exact Mass511.23
IUPAC NameN-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide
SMILESCN[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5ccc(C(=O)NC(C)C)cc5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C26H28F3N7O/c1-15(2)31-25(37)17-5-4-16-6-8-20(32-21(16)12-17)24-34-33-22-9-7-18(13-36(22)24)23(26(27,28)29)35-11-10-19(14-35)30-3/h4-9,12-13,15,19,23,30H,10-11,14H2,1-3H3,(H,31,37)/t19-,23+/m0/s1
InChIKeyXLULGWVUPBQVOS-WMZHIEFXSA-N
XLogP3.98
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide?
The IUPAC name of N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide (CID 71004942) is N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide.
What is the SMILES notation for N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide?
The canonical SMILES for N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide is CN[C@H]1CCN([C@H](c2ccc3nnc(-c4ccc5ccc(C(=O)NC(C)C)cc5n4)n3c2)C(F)(F)F)C1.
What is the InChIKey of N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide?
The InChIKey is XLULGWVUPBQVOS-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-15(2)31-25(37)17-5-4-16-6-8-20(32-21(16)12-17)24-34-33-22-9-7-18(13-36(22)24)23(26(27,28)29)35-11-10-19(14-35)30-3/h4-9,12-13,15,19,23,30H,10-11,14H2,1-3H3,(H,31,37)/t19-,23+/m0/s1.
What are the key properties of N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide?
N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxamide is sourced from PubChem (CID 71004942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).