4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C18H17BrF3N5 — CID 162644426

IUPAC4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C18H17BrF3N5/c19-14-5-1-4-11-12(8-24-16(11)14)15-13(18(20,21)22)9-25-17(27-15)26-10-3-2-6-23-7-10/h1,4-5,8-10,23-24H,2-3,6-7H2,(H,25,26,27)/t10-/m0/s1
InChIKeyRVWHBLSSCKUHRD-JTQLQIEISA-N
MW440.27 g/mol
LogP4.57
Rot. Bonds3

About 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162644426) has the molecular formula C18H17BrF3N5 and a molecular weight of 440.27 g/mol. Its IUPAC name is 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162644426
Molecular FormulaC18H17BrF3N5
Molecular Weight440.27 g/mol
Exact Mass439.06
IUPAC Name4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C18H17BrF3N5/c19-14-5-1-4-11-12(8-24-16(11)14)15-13(18(20,21)22)9-25-17(27-15)26-10-3-2-6-23-7-10/h1,4-5,8-10,23-24H,2-3,6-7H2,(H,25,26,27)/t10-/m0/s1
InChIKeyRVWHBLSSCKUHRD-JTQLQIEISA-N
XLogP4.57
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 162644426) is 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(Br)cccc12.
What is the InChIKey of 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RVWHBLSSCKUHRD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17BrF3N5/c19-14-5-1-4-11-12(8-24-16(11)14)15-13(18(20,21)22)9-25-17(27-15)26-10-3-2-6-23-7-10/h1,4-5,8-10,23-24H,2-3,6-7H2,(H,25,26,27)/t10-/m0/s1.
What are the key properties of 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 440.27 g/mol, XLogP of 4.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162644426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).