2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

C30H31ClF3N5O — CID 74948554

IUPAC2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClF3N5O/c1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34/h3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37)
InChIKeyBRUWRDUMKFFWCJ-UHFFFAOYSA-N
MW570.06 g/mol
LogP6.33
Rot. Bonds7

About 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 74948554) has the molecular formula C30H31ClF3N5O and a molecular weight of 570.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID74948554
Molecular FormulaC30H31ClF3N5O
Molecular Weight570.06 g/mol
Exact Mass569.22
IUPAC Name2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClF3N5O/c1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34/h3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37)
InChIKeyBRUWRDUMKFFWCJ-UHFFFAOYSA-N
XLogP6.33
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11675388
N-{5-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}-2-(4-Chlorophenyl)acetamide
CID 124219454
1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
CID 162396659
(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 46870040
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
N-[1-[5-(3-Chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidinyl]acetamide
CID 162366980
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CID 44448747
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 90683761
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CID 155757100
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CID 162659181
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)-2-(trifluoromethyl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218596
MAT-POS-61f37a1a-13
CID 156906257

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (CID 74948554) is 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is CC(C)NCC(C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is BRUWRDUMKFFWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O/c1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34/h3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37).
What are the key properties of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 570.06 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 74948554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).