4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide

C21H14Cl2F3N5O2 — CID 89256093

IUPAC4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1ccc2c(ccn2-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C21H14Cl2F3N5O2/c22-18-17(19(23)29-11-28-18)20(33)31(7-8-32)13-1-3-15-12(9-13)5-6-30(15)14-2-4-16(27-10-14)21(24,25)26/h1-6,9-11,32H,7-8H2
InChIKeyBHUCNNPMNACXFN-UHFFFAOYSA-N
MW496.28 g/mol
LogP4.78
Rot. Bonds5

About 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide

4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide (PubChem CID 89256093) has the molecular formula C21H14Cl2F3N5O2 and a molecular weight of 496.28 g/mol. Its IUPAC name is 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide
PubChem CID89256093
Molecular FormulaC21H14Cl2F3N5O2
Molecular Weight496.28 g/mol
Exact Mass495.05
IUPAC Name4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1ccc2c(ccn2-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C21H14Cl2F3N5O2/c22-18-17(19(23)29-11-28-18)20(33)31(7-8-32)13-1-3-15-12(9-13)5-6-30(15)14-2-4-16(27-10-14)21(24,25)26/h1-6,9-11,32H,7-8H2
InChIKeyBHUCNNPMNACXFN-UHFFFAOYSA-N
XLogP4.78
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide (CID 89256093) is 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide is O=C(c1c(Cl)ncnc1Cl)N(CCO)c1ccc2c(ccn2-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide?
The InChIKey is BHUCNNPMNACXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O2/c22-18-17(19(23)29-11-28-18)20(33)31(7-8-32)13-1-3-15-12(9-13)5-6-30(15)14-2-4-16(27-10-14)21(24,25)26/h1-6,9-11,32H,7-8H2.
What are the key properties of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide?
4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide has a molecular weight of 496.28 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]indol-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89256093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).