4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C22H22F3N7 — CID 142751883

IUPAC4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIInChI=1S/C22H22F3N7/c1-32-8-6-18(31-32)13-4-5-15-16(11-27-19(15)9-13)20-17(22(23,24)25)12-28-21(30-20)29-14-3-2-7-26-10-14/h4-6,8-9,11-12,14,26-27H,2-3,7,10H2,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyBOVBITJMPBRCQS-AWEZNQCLSA-N
MW441.46 g/mol
LogP4.21
Rot. Bonds4

About 4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751883) has the molecular formula C22H22F3N7 and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751883
Molecular FormulaC22H22F3N7
Molecular Weight441.46 g/mol
Exact Mass441.19
IUPAC Name4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIInChI=1S/C22H22F3N7/c1-32-8-6-18(31-32)13-4-5-15-16(11-27-19(15)9-13)20-17(22(23,24)25)12-28-21(30-20)29-14-3-2-7-26-10-14/h4-6,8-9,11-12,14,26-27H,2-3,7,10H2,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyBOVBITJMPBRCQS-AWEZNQCLSA-N
XLogP4.21
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[6-(1-methylpyrazol-3-yl)-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-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751883) is 4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cn1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1.
What is the InChIKey of 4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BOVBITJMPBRCQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N7/c1-32-8-6-18(31-32)13-4-5-15-16(11-27-19(15)9-13)20-17(22(23,24)25)12-28-21(30-20)29-14-3-2-7-26-10-14/h4-6,8-9,11-12,14,26-27H,2-3,7,10H2,1H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of 4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 441.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).