4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C53H46Cl2F7N11O3 — CID 157445331

IUPAC4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESNc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.O=C(NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H23ClF5N5O2.C25H23ClF2N6O/c29-22-14-35-26(39-23(22)21-10-7-15-3-1-2-4-20(15)21)38-19-11-18(12-27(30,31)13-19)36-24(40)16-5-8-17(9-6-16)37-25(41)28(32,33)34;26-20-13-31-24(34-22(20)19-12-30-21-4-2-1-3-18(19)21)33-17-9-16(10-25(27,28)11-17)32-23(35)14-5-7-15(29)8-6-14/h1-6,8-10,14,18-19H,7,11-13H2,(H,36,40)(H,37,41)(H,35,38,39);1-8,12-13,16-17,30H,9-11,29H2,(H,32,35)(H,31,33,34)
InChIKeyBSDNUGDHWKIXFA-UHFFFAOYSA-N
MW1088.92 g/mol
LogP11.28
Rot. Bonds11

About 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 157445331) has the molecular formula C53H46Cl2F7N11O3 and a molecular weight of 1088.92 g/mol. Its IUPAC name is 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound Name4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID157445331
Molecular FormulaC53H46Cl2F7N11O3
Molecular Weight1088.92 g/mol
Exact Mass1087.31
IUPAC Name4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESNc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.O=C(NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H23ClF5N5O2.C25H23ClF2N6O/c29-22-14-35-26(39-23(22)21-10-7-15-3-1-2-4-20(15)21)38-19-11-18(12-27(30,31)13-19)36-24(40)16-5-8-17(9-6-16)37-25(41)28(32,33)34;26-20-13-31-24(34-22(20)19-12-30-21-4-2-1-3-18(19)21)33-17-9-16(10-25(27,28)11-17)32-23(35)14-5-7-15(29)8-6-14/h1-6,8-10,14,18-19H,7,11-13H2,(H,36,40)(H,37,41)(H,35,38,39);1-8,12-13,16-17,30H,9-11,29H2,(H,32,35)(H,31,33,34)
InChIKeyBSDNUGDHWKIXFA-UHFFFAOYSA-N
XLogP11.28
TPSA204.73 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.92
LogP ≤ 511.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 157445331) is 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC(F)(F)C2)cc1.O=C(NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is BSDNUGDHWKIXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF5N5O2.C25H23ClF2N6O/c29-22-14-35-26(39-23(22)21-10-7-15-3-1-2-4-20(15)21)38-19-11-18(12-27(30,31)13-19)36-24(40)16-5-8-17(9-6-16)37-25(41)28(32,33)34;26-20-13-31-24(34-22(20)19-12-30-21-4-2-1-3-18(19)21)33-17-9-16(10-25(27,28)11-17)32-23(35)14-5-7-15(29)8-6-14/h1-6,8-10,14,18-19H,7,11-13H2,(H,36,40)(H,37,41)(H,35,38,39);1-8,12-13,16-17,30H,9-11,29H2,(H,32,35)(H,31,33,34).
What are the key properties of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 1088.92 g/mol, XLogP of 11.28, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 157445331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).