[(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride

C19H19ClF3N5O — CID 170311396

IUPAC[(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride
SMILESCl.OC[C@@H]1CNC[C@H]1Nc1ncc(-c2ccc(C(F)(F)F)cc2)c2nccnc12
InChIInChI=1S/C19H18F3N5O.ClH/c20-19(21,22)13-3-1-11(2-4-13)14-8-26-18(17-16(14)24-5-6-25-17)27-15-9-23-7-12(15)10-28;/h1-6,8,12,15,23,28H,7,9-10H2,(H,26,27);1H/t12-,15+;/m0./s1
InChIKeyFHSKKGMJHXLZRB-SBKWZQTDSA-N
MW425.84 g/mol
LogP3.12
Rot. Bonds4

About [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride

[(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride (PubChem CID 170311396) has the molecular formula C19H19ClF3N5O and a molecular weight of 425.84 g/mol. Its IUPAC name is [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride
PubChem CID170311396
Molecular FormulaC19H19ClF3N5O
Molecular Weight425.84 g/mol
Exact Mass425.12
IUPAC Name[(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride
SMILESCl.OC[C@@H]1CNC[C@H]1Nc1ncc(-c2ccc(C(F)(F)F)cc2)c2nccnc12
InChIInChI=1S/C19H18F3N5O.ClH/c20-19(21,22)13-3-1-11(2-4-13)14-8-26-18(17-16(14)24-5-6-25-17)27-15-9-23-7-12(15)10-28;/h1-6,8,12,15,23,28H,7,9-10H2,(H,26,27);1H/t12-,15+;/m0./s1
InChIKeyFHSKKGMJHXLZRB-SBKWZQTDSA-N
XLogP3.12
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidin-3-ol
CID 169259312
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-amine
CID 169259248
(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol
CID 169259386
3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 169259193
tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
CID 175958366
(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide
CID 169259305
N-[4-(hydroxymethyl)piperidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 167780990
[2-fluoro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanol
CID 133089792
3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one
CID 170312942
3-[[4-(trifluoromethyl)phenyl]methyl]azetidine;hydrochloride
CID 47002379
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 120946998

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride?
The IUPAC name of [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride (CID 170311396) is [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride.
What is the SMILES notation for [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride?
The canonical SMILES for [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride is Cl.OC[C@@H]1CNC[C@H]1Nc1ncc(-c2ccc(C(F)(F)F)cc2)c2nccnc12.
What is the InChIKey of [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride?
The InChIKey is FHSKKGMJHXLZRB-SBKWZQTDSA-N. The full InChI is InChI=1S/C19H18F3N5O.ClH/c20-19(21,22)13-3-1-11(2-4-13)14-8-26-18(17-16(14)24-5-6-25-17)27-15-9-23-7-12(15)10-28;/h1-6,8,12,15,23,28H,7,9-10H2,(H,26,27);1H/t12-,15+;/m0./s1.
What are the key properties of [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride?
[(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride has a molecular weight of 425.84 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride is sourced from PubChem (CID 170311396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).