[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C27H22F3N7O — CID 137387566

IUPAC[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C27H22F3N7O/c28-27(29,30)20-8-10-37(15-20)26(38)23-11-17-1-2-18(12-22(17)35-23)25-31-9-7-24(36-25)34-21-5-3-16(4-6-21)19-13-32-33-14-19/h1-7,9,11-14,20,35H,8,10,15H2,(H,32,33)(H,31,34,36)
InChIKeyGBAUXONJFUVNPF-UHFFFAOYSA-N
MW517.52 g/mol
LogP5.78
Rot. Bonds5

About [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 137387566) has the molecular formula C27H22F3N7O and a molecular weight of 517.52 g/mol. Its IUPAC name is [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID137387566
Molecular FormulaC27H22F3N7O
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC Name[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C27H22F3N7O/c28-27(29,30)20-8-10-37(15-20)26(38)23-11-17-1-2-18(12-22(17)35-23)25-31-9-7-24(36-25)34-21-5-3-16(4-6-21)19-13-32-33-14-19/h1-7,9,11-14,20,35H,8,10,15H2,(H,32,33)(H,31,34,36)
InChIKeyGBAUXONJFUVNPF-UHFFFAOYSA-N
XLogP5.78
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 137387566) is [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC(C(F)(F)F)C1.
What is the InChIKey of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GBAUXONJFUVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O/c28-27(29,30)20-8-10-37(15-20)26(38)23-11-17-1-2-18(12-22(17)35-23)25-31-9-7-24(36-25)34-21-5-3-16(4-6-21)19-13-32-33-14-19/h1-7,9,11-14,20,35H,8,10,15H2,(H,32,33)(H,31,34,36).
What are the key properties of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 517.52 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 137387566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).