4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C19H18F5N5 — CID 175858857

IUPAC4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(F)c(F)ccc34)n2)C1
InChIInChI=1S/C19H18F5N5/c1-9-4-10(6-25-5-9)28-18-27-8-13(19(22,23)24)16(29-18)12-7-26-17-11(12)2-3-14(20)15(17)21/h2-3,7-10,25-26H,4-6H2,1H3,(H,27,28,29)/t9-,10+/m1/s1
InChIKeyUURIILVXGFQJGO-ZJUUUORDSA-N
MW411.38 g/mol
LogP4.33
Rot. Bonds3

About 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175858857) has the molecular formula C19H18F5N5 and a molecular weight of 411.38 g/mol. Its IUPAC name is 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175858857
Molecular FormulaC19H18F5N5
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(F)c(F)ccc34)n2)C1
InChIInChI=1S/C19H18F5N5/c1-9-4-10(6-25-5-9)28-18-27-8-13(19(22,23)24)16(29-18)12-7-26-17-11(12)2-3-14(20)15(17)21/h2-3,7-10,25-26H,4-6H2,1H3,(H,27,28,29)/t9-,10+/m1/s1
InChIKeyUURIILVXGFQJGO-ZJUUUORDSA-N
XLogP4.33
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
CID 175858881
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
(3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide
CID 162669864
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 174069014
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
CID 169428875
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-prop-1-en-2-yl-1H-indol-6-yl]carbamate
CID 169428909
4-[6-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 167142615

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 175858857) is 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is C[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(F)c(F)ccc34)n2)C1.
What is the InChIKey of 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is UURIILVXGFQJGO-ZJUUUORDSA-N. The full InChI is InChI=1S/C19H18F5N5/c1-9-4-10(6-25-5-9)28-18-27-8-13(19(22,23)24)16(29-18)12-7-26-17-11(12)2-3-14(20)15(17)21/h2-3,7-10,25-26H,4-6H2,1H3,(H,27,28,29)/t9-,10+/m1/s1.
What are the key properties of 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 411.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175858857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).