1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C19H14F3N7O — CID 146641881

IUPAC1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(-c2ccnc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c23)cn1
InChIInChI=1S/C19H14F3N7O/c20-19(21,22)11-1-3-12(4-2-11)28-18(30)29-14-9-25-16-15(14)13(5-6-24-16)10-7-26-17(23)27-8-10/h1-9H,(H,24,25)(H2,23,26,27)(H2,28,29,30)
InChIKeyYBHLCJWHUXAFCY-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.26
Rot. Bonds3

About 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146641881) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID146641881
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC Name1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(-c2ccnc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c23)cn1
InChIInChI=1S/C19H14F3N7O/c20-19(21,22)11-1-3-12(4-2-11)28-18(30)29-14-9-25-16-15(14)13(5-6-24-16)10-7-26-17(23)27-8-10/h1-9H,(H,24,25)(H2,23,26,27)(H2,28,29,30)
InChIKeyYBHLCJWHUXAFCY-UHFFFAOYSA-N
XLogP4.26
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146641873
methyl 2-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetate
CID 146642042
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642784
N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 24896714
3-(3-formamido-1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide;N-methyl-4-(trifluoromethyl)aniline
CID 153389428
1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 153389341
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118535078
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 146642431
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 161327614

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 146641881) is 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is Nc1ncc(-c2ccnc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c23)cn1.
What is the InChIKey of 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is YBHLCJWHUXAFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O/c20-19(21,22)11-1-3-12(4-2-11)28-18(30)29-14-9-25-16-15(14)13(5-6-24-16)10-7-26-17(23)27-8-10/h1-9H,(H,24,25)(H2,23,26,27)(H2,28,29,30).
What are the key properties of 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 413.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146641881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).