2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide

C19H22F5N7O — CID 123905971

IUPAC2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NCC(N)CC(F)F)nc1Nc1cccc2c1CCN2CC(F)(F)F
InChIInChI=1S/C19H22F5N7O/c20-15(21)6-10(25)7-27-18-28-8-12(16(26)32)17(30-18)29-13-2-1-3-14-11(13)4-5-31(14)9-19(22,23)24/h1-3,8,10,15H,4-7,9,25H2,(H2,26,32)(H2,27,28,29,30)
InChIKeyRIZOIKWPDOGXLD-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.64
Rot. Bonds9

About 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide

2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 123905971) has the molecular formula C19H22F5N7O and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID123905971
Molecular FormulaC19H22F5N7O
Molecular Weight459.42 g/mol
Exact Mass459.18
IUPAC Name2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NCC(N)CC(F)F)nc1Nc1cccc2c1CCN2CC(F)(F)F
InChIInChI=1S/C19H22F5N7O/c20-15(21)6-10(25)7-27-18-28-8-12(16(26)32)17(30-18)29-13-2-1-3-14-11(13)4-5-31(14)9-19(22,23)24/h1-3,8,10,15H,4-7,9,25H2,(H2,26,32)(H2,27,28,29,30)
InChIKeyRIZOIKWPDOGXLD-UHFFFAOYSA-N
XLogP2.64
TPSA122.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide (CID 123905971) is 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NCC(N)CC(F)F)nc1Nc1cccc2c1CCN2CC(F)(F)F.
What is the InChIKey of 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is RIZOIKWPDOGXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F5N7O/c20-15(21)6-10(25)7-27-18-28-8-12(16(26)32)17(30-18)29-13-2-1-3-14-11(13)4-5-31(14)9-19(22,23)24/h1-3,8,10,15H,4-7,9,25H2,(H2,26,32)(H2,27,28,29,30).
What are the key properties of 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide?
2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 459.42 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4,4-difluorobutyl)amino]-4-[[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 123905971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).