3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine

C24H20ClF3N4O — CID 163706334

IUPAC3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine
SMILESCc1ccc(C2OC2Nc2cccc(C(F)(F)F)c2)cc1NCc1cnc2[nH]ccc2c1Cl
InChIInChI=1S/C24H20ClF3N4O/c1-13-5-6-14(21-23(33-21)32-17-4-2-3-16(10-17)24(26,27)28)9-19(13)30-11-15-12-31-22-18(20(15)25)7-8-29-22/h2-10,12,21,23,30,32H,11H2,1H3,(H,29,31)
InChIKeyKFJZMVAJEQUUFZ-UHFFFAOYSA-N
MW472.90 g/mol
LogP6.67
Rot. Bonds6

About 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine

3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine (PubChem CID 163706334) has the molecular formula C24H20ClF3N4O and a molecular weight of 472.90 g/mol. Its IUPAC name is 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine.

Molecular Properties

Compound Name3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine
PubChem CID163706334
Molecular FormulaC24H20ClF3N4O
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine
SMILESCc1ccc(C2OC2Nc2cccc(C(F)(F)F)c2)cc1NCc1cnc2[nH]ccc2c1Cl
InChIInChI=1S/C24H20ClF3N4O/c1-13-5-6-14(21-23(33-21)32-17-4-2-3-16(10-17)24(26,27)28)9-19(13)30-11-15-12-31-22-18(20(15)25)7-8-29-22/h2-10,12,21,23,30,32H,11H2,1H3,(H,29,31)
InChIKeyKFJZMVAJEQUUFZ-UHFFFAOYSA-N
XLogP6.67
TPSA65.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.90
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
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4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
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4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
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4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
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N-(1H-indol-6-ylmethyl)-3-(trifluoromethyl)aniline
CID 102909173
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
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N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine?
The IUPAC name of 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine (CID 163706334) is 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine.
What is the SMILES notation for 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine?
The canonical SMILES for 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine is Cc1ccc(C2OC2Nc2cccc(C(F)(F)F)c2)cc1NCc1cnc2[nH]ccc2c1Cl.
What is the InChIKey of 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine?
The InChIKey is KFJZMVAJEQUUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O/c1-13-5-6-14(21-23(33-21)32-17-4-2-3-16(10-17)24(26,27)28)9-19(13)30-11-15-12-31-22-18(20(15)25)7-8-29-22/h2-10,12,21,23,30,32H,11H2,1H3,(H,29,31).
What are the key properties of 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine?
3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine has a molecular weight of 472.90 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-N-[3-(trifluoromethyl)phenyl]oxiran-2-amine is sourced from PubChem (CID 163706334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).