N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide

C20H20F3N7O — CID 139357983

IUPACN-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@H]1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1)C1CC1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)15-11-30-14(8-26-17(30)9-25-15)18-24-6-5-16(28-18)29-7-1-2-13(10-29)27-19(31)12-3-4-12/h5-6,8-9,11-13H,1-4,7,10H2,(H,27,31)/t13-/m0/s1
InChIKeyLCBRITIRRNCJBV-ZDUSSCGKSA-N
MW431.42 g/mol
LogP2.70
Rot. Bonds4

About N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide

N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide (PubChem CID 139357983) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide
PubChem CID139357983
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC NameN-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@H]1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1)C1CC1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)15-11-30-14(8-26-17(30)9-25-15)18-24-6-5-16(28-18)29-7-1-2-13(10-29)27-19(31)12-3-4-12/h5-6,8-9,11-13H,1-4,7,10H2,(H,27,31)/t13-/m0/s1
InChIKeyLCBRITIRRNCJBV-ZDUSSCGKSA-N
XLogP2.70
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-1-(4,4-difluoropiperidin-1-yl)-N-(3,3-dimethylbutan-2-yl)imidazo[1,5-a]pyrazine-3-carboxamide
CID 54585090
N-[(1S)-1-{[cis-4,4-difluoro-3,5-dimethylpiperidin-1-yl]carbonyl}propyl]-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-amine
CID 124172544
N-{1-[(4,4-difluoropiperidin-1-yl)carbonyl]cyclopropyl}-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-amine
CID 124172599
N-{(1S)-1-[(3,3-difluoropiperidin-1-yl)carbonyl]propyl}-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-amine
CID 124172622
2-cyclopropyl-N-[[7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]acetamide
CID 97390334
(3S)-4-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3-(2-methylpropyl)piperazin-2-one
CID 99829144
(3S)-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-1-pyrimidin-4-ylpiperidin-3-amine
CID 171359505
N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
CID 10386552
(2,2-Difluorocyclopropyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762730
Cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone
CID 74763651
Cyclopropyl-[3-[[8-(2-methylpyrimidin-5-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90158455
(2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168607

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide (CID 139357983) is N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide is O=C(N[C@H]1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1)C1CC1.
What is the InChIKey of N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide?
The InChIKey is LCBRITIRRNCJBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F3N7O/c21-20(22,23)15-11-30-14(8-26-17(30)9-25-15)18-24-6-5-16(28-18)29-7-1-2-13(10-29)27-19(31)12-3-4-12/h5-6,8-9,11-13H,1-4,7,10H2,(H,27,31)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide?
N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide has a molecular weight of 431.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 139357983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).