(2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide

C25H21F3N6O — CID 137321210

IUPAC(2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H21F3N6O/c1-15-12-34(14-31-15)23-8-19(25(26,27)28)7-21(9-23)33-24(35)17-3-2-16-5-20(6-18(16)4-17)32-22-10-29-13-30-11-22/h2-4,7-14,20,32H,5-6H2,1H3,(H,33,35)/t20-/m1/s1
InChIKeyXFLAQLCDMJRPFH-HXUWFJFHSA-N
MW478.48 g/mol
LogP4.82
Rot. Bonds5

About (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide

(2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 137321210) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID137321210
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name(2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H21F3N6O/c1-15-12-34(14-31-15)23-8-19(25(26,27)28)7-21(9-23)33-24(35)17-3-2-16-5-20(6-18(16)4-17)32-22-10-29-13-30-11-22/h2-4,7-14,20,32H,5-6H2,1H3,(H,33,35)/t20-/m1/s1
InChIKeyXFLAQLCDMJRPFH-HXUWFJFHSA-N
XLogP4.82
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide (CID 137321210) is (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide is Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is XFLAQLCDMJRPFH-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H21F3N6O/c1-15-12-34(14-31-15)23-8-19(25(26,27)28)7-21(9-23)33-24(35)17-3-2-16-5-20(6-18(16)4-17)32-22-10-29-13-30-11-22/h2-4,7-14,20,32H,5-6H2,1H3,(H,33,35)/t20-/m1/s1.
What are the key properties of (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide?
(2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 137321210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).