4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C25H24F3N5O2 — CID 155618590

IUPAC4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1c(CNc2cc(NC(=O)c3ccc(CN)c(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C25H24F3N5O2/c1-14-3-6-18(33-24(34)15-4-5-16(11-29)20(9-15)25(26,27)28)10-21(14)31-12-17-13-32-23-19(7-8-30-23)22(17)35-2/h3-10,13,31H,11-12,29H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyKRVDQSSNWDHEDP-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.22
Rot. Bonds7

About 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 155618590) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID155618590
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1c(CNc2cc(NC(=O)c3ccc(CN)c(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C25H24F3N5O2/c1-14-3-6-18(33-24(34)15-4-5-16(11-29)20(9-15)25(26,27)28)10-21(14)31-12-17-13-32-23-19(7-8-30-23)22(17)35-2/h3-10,13,31H,11-12,29H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyKRVDQSSNWDHEDP-UHFFFAOYSA-N
XLogP5.22
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylbenzamide
CID 118879914
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylbenzamide
CID 134359922
4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 155618614
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 176903588
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylbenzamide
CID 67348071
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-5-(2-methylphenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 71254336
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide
CID 177372784
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 134359923
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 53340420
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;trihydrochloride
CID 91826514
methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900809

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 155618590) is 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is COc1c(CNc2cc(NC(=O)c3ccc(CN)c(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12.
What is the InChIKey of 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KRVDQSSNWDHEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-14-3-6-18(33-24(34)15-4-5-16(11-29)20(9-15)25(26,27)28)10-21(14)31-12-17-13-32-23-19(7-8-30-23)22(17)35-2/h3-10,13,31H,11-12,29H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 483.49 g/mol, XLogP of 5.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155618590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).