(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C25H23F3N8 — CID 71004792

IUPAC(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCn1cc(-c2ccc3ccc(-c4nnc5ccc([C@@H](N6CC[C@H](N)C6)C(F)(F)F)cn45)nc3c2)cn1
InChIInChI=1S/C25H23F3N8/c1-34-12-18(11-30-34)16-3-2-15-4-6-20(31-21(15)10-16)24-33-32-22-7-5-17(13-36(22)24)23(25(26,27)28)35-9-8-19(29)14-35/h2-7,10-13,19,23H,8-9,14,29H2,1H3/t19-,23+/m0/s1
InChIKeySKXUSRSACJRXFI-WMZHIEFXSA-N
MW492.51 g/mol
LogP3.98
Rot. Bonds4

About (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 71004792) has the molecular formula C25H23F3N8 and a molecular weight of 492.51 g/mol. Its IUPAC name is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID71004792
Molecular FormulaC25H23F3N8
Molecular Weight492.51 g/mol
Exact Mass492.20
IUPAC Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCn1cc(-c2ccc3ccc(-c4nnc5ccc([C@@H](N6CC[C@H](N)C6)C(F)(F)F)cn45)nc3c2)cn1
InChIInChI=1S/C25H23F3N8/c1-34-12-18(11-30-34)16-3-2-15-4-6-20(31-21(15)10-16)24-33-32-22-7-5-17(13-36(22)24)23(25(26,27)28)35-9-8-19(29)14-35/h2-7,10-13,19,23H,8-9,14,29H2,1H3/t19-,23+/m0/s1
InChIKeySKXUSRSACJRXFI-WMZHIEFXSA-N
XLogP3.98
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 71004792) is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is Cn1cc(-c2ccc3ccc(-c4nnc5ccc([C@@H](N6CC[C@H](N)C6)C(F)(F)F)cn45)nc3c2)cn1.
What is the InChIKey of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is SKXUSRSACJRXFI-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H23F3N8/c1-34-12-18(11-30-34)16-3-2-15-4-6-20(31-21(15)10-16)24-33-32-22-7-5-17(13-36(22)24)23(25(26,27)28)35-9-8-19(29)14-35/h2-7,10-13,19,23H,8-9,14,29H2,1H3/t19-,23+/m0/s1.
What are the key properties of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 492.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 71004792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).