[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C23H22F3N7O — CID 169316737

IUPAC[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESNc1nc2cc(-c3ccn[nH]3)ccc2c2nc([C@H]3CCCN(C(=O)C4(C(F)(F)F)CC4)C3)[nH]c12
InChIInChI=1S/C23H22F3N7O/c24-23(25,26)22(6-7-22)21(34)33-9-1-2-13(11-33)20-30-17-14-4-3-12(15-5-8-28-32-15)10-16(14)29-19(27)18(17)31-20/h3-5,8,10,13H,1-2,6-7,9,11H2,(H2,27,29)(H,28,32)(H,30,31)/t13-/m0/s1
InChIKeyCOULJBRYKAEBBP-ZDUSSCGKSA-N
MW469.47 g/mol
LogP4.13
Rot. Bonds3

About [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 169316737) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID169316737
Molecular FormulaC23H22F3N7O
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESNc1nc2cc(-c3ccn[nH]3)ccc2c2nc([C@H]3CCCN(C(=O)C4(C(F)(F)F)CC4)C3)[nH]c12
InChIInChI=1S/C23H22F3N7O/c24-23(25,26)22(6-7-22)21(34)33-9-1-2-13(11-33)20-30-17-14-4-3-12(15-5-8-28-32-15)10-16(14)29-19(27)18(17)31-20/h3-5,8,10,13H,1-2,6-7,9,11H2,(H2,27,29)(H,28,32)(H,30,31)/t13-/m0/s1
InChIKeyCOULJBRYKAEBBP-ZDUSSCGKSA-N
XLogP4.13
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 169316689
1-[(3R)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 169316740
1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 170313063
7-(1H-pyrazol-5-yl)-2-[(3R)-pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinolin-4-amine
CID 165369144
3-(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)piperidine-1-carboxylic acid
CID 170313062
1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 169316726
1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one
CID 165369187
tert-butyl (2R)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 165369182
1-[(2S)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 169316681
[(2R)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 169316724
3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]propan-1-ol
CID 138584377
7-(1H-pyrazol-5-yl)-2-(pyrrolidin-3-ylmethyl)-3H-imidazo[4,5-c]quinolin-4-amine
CID 165369174

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 169316737) is [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is Nc1nc2cc(-c3ccn[nH]3)ccc2c2nc([C@H]3CCCN(C(=O)C4(C(F)(F)F)CC4)C3)[nH]c12.
What is the InChIKey of [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is COULJBRYKAEBBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F3N7O/c24-23(25,26)22(6-7-22)21(34)33-9-1-2-13(11-33)20-30-17-14-4-3-12(15-5-8-28-32-15)10-16(14)29-19(27)18(17)31-20/h3-5,8,10,13H,1-2,6-7,9,11H2,(H2,27,29)(H,28,32)(H,30,31)/t13-/m0/s1.
What are the key properties of [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 469.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 169316737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).