N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine

C19H18F3N5 — CID 175711631

IUPACN-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine
SMILES[2H]c1cccc2c(-c3nc(NC4CC5(CNC5)C4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C19H18F3N5/c20-19(21,22)14-8-25-17(26-11-5-18(6-11)9-23-10-18)27-16(14)13-7-24-15-4-2-1-3-12(13)15/h1-4,7-8,11,23-24H,5-6,9-10H2,(H,25,26,27)/i4D
InChIKeyDYZOXKDIDCHFNT-QYKNYGDISA-N
MW374.39 g/mol
LogP3.81
Rot. Bonds3

About N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine

N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine (PubChem CID 175711631) has the molecular formula C19H18F3N5 and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound NameN-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine
PubChem CID175711631
Molecular FormulaC19H18F3N5
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC NameN-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine
SMILES[2H]c1cccc2c(-c3nc(NC4CC5(CNC5)C4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C19H18F3N5/c20-19(21,22)14-8-25-17(26-11-5-18(6-11)9-23-10-18)27-16(14)13-7-24-15-4-2-1-3-12(13)15/h1-4,7-8,11,23-24H,5-6,9-10H2,(H,25,26,27)/i4D
InChIKeyDYZOXKDIDCHFNT-QYKNYGDISA-N
XLogP3.81
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide
CID 162669864
N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 174069014
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159
3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 142751806
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162664096
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 142751811
3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzamide
CID 162672937
1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
CID 169428858
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine (CID 175711631) is N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine is [2H]c1cccc2c(-c3nc(NC4CC5(CNC5)C4)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is DYZOXKDIDCHFNT-QYKNYGDISA-N. The full InChI is InChI=1S/C19H18F3N5/c20-19(21,22)14-8-25-17(26-11-5-18(6-11)9-23-10-18)27-16(14)13-7-24-15-4-2-1-3-12(13)15/h1-4,7-8,11,23-24H,5-6,9-10H2,(H,25,26,27)/i4D.
What are the key properties of N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine?
N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 374.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-deuterio-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 175711631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).