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

C18H17ClF3N5 — CID 162666321

IUPAC4-(5-chloro-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]c2ccc(Cl)cc12
InChIInChI=1S/C18H17ClF3N5/c19-10-3-4-15-12(6-10)13(8-24-15)16-14(18(20,21)22)9-25-17(27-16)26-11-2-1-5-23-7-11/h3-4,6,8-9,11,23-24H,1-2,5,7H2,(H,25,26,27)/t11-/m0/s1
InChIKeyZVQWWSRTRLSWBL-NSHDSACASA-N
MW395.82 g/mol
LogP4.46
Rot. Bonds3

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

4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162666321) has the molecular formula C18H17ClF3N5 and a molecular weight of 395.82 g/mol. Its IUPAC name is 4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162666321
Molecular FormulaC18H17ClF3N5
Molecular Weight395.82 g/mol
Exact Mass395.11
IUPAC Name4-(5-chloro-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]c2ccc(Cl)cc12
InChIInChI=1S/C18H17ClF3N5/c19-10-3-4-15-12(6-10)13(8-24-15)16-14(18(20,21)22)9-25-17(27-16)26-11-2-1-5-23-7-11/h3-4,6,8-9,11,23-24H,1-2,5,7H2,(H,25,26,27)/t11-/m0/s1
InChIKeyZVQWWSRTRLSWBL-NSHDSACASA-N
XLogP4.46
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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6-Chloro-N-Cyclohexyl-4-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyridin-2-Amine
CID 49843482
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
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CID 6539432
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4-[7-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]pyridine
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Spiro(3H-indole-3,4'-piperidine), 5-chloro-1,2-dihydro-1-(1H-pyrrolo(2,3-d)pyrimidin-4-yl)-
CID 11702853

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 162666321) is 4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-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]c2ccc(Cl)cc12.
What is the InChIKey of 4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZVQWWSRTRLSWBL-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClF3N5/c19-10-3-4-15-12(6-10)13(8-24-15)16-14(18(20,21)22)9-25-17(27-16)26-11-2-1-5-23-7-11/h3-4,6,8-9,11,23-24H,1-2,5,7H2,(H,25,26,27)/t11-/m0/s1.
What are the key properties of 4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 395.82 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162666321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).