N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide

C23H18ClF3N6O2 — CID 122537877

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESO=C(CCNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C23H18ClF3N6O2/c24-17-12-30-22(33-20(17)16-11-29-18-7-2-1-6-15(16)18)32-14-5-3-4-13(10-14)31-19(34)8-9-28-21(35)23(25,26)27/h1-7,10-12,29H,8-9H2,(H,28,35)(H,31,34)(H,30,32,33)
InChIKeyJKHWQBUQAIJCLS-UHFFFAOYSA-N
MW502.88 g/mol
LogP5.03
Rot. Bonds7

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 122537877) has the molecular formula C23H18ClF3N6O2 and a molecular weight of 502.88 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID122537877
Molecular FormulaC23H18ClF3N6O2
Molecular Weight502.88 g/mol
Exact Mass502.11
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESO=C(CCNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C23H18ClF3N6O2/c24-17-12-30-22(33-20(17)16-11-29-18-7-2-1-6-15(16)18)32-14-5-3-4-13(10-14)31-19(34)8-9-28-21(35)23(25,26)27/h1-7,10-12,29H,8-9H2,(H,28,35)(H,31,34)(H,30,32,33)
InChIKeyJKHWQBUQAIJCLS-UHFFFAOYSA-N
XLogP5.03
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane
CID 161136488
(3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide
CID 118417809
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane
CID 163403839
N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide
CID 118417835
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221538
4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride
CID 157230523
5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
CID 156576120
3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 118034039
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221473
4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide
CID 154953385
N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 154953444
tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide
CID 160670982

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 122537877) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide is O=C(CCNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is JKHWQBUQAIJCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O2/c24-17-12-30-22(33-20(17)16-11-29-18-7-2-1-6-15(16)18)32-14-5-3-4-13(10-14)31-19(34)8-9-28-21(35)23(25,26)27/h1-7,10-12,29H,8-9H2,(H,28,35)(H,31,34)(H,30,32,33).
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 502.88 g/mol, XLogP of 5.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 122537877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).