3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide

C22H20F3N7O — CID 126537583

IUPAC3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]ccc23)ccn1
InChIInChI=1S/C22H20F3N7O/c1-12(2)10-18(33)30-17-11-13(6-8-26-17)28-20-14-7-9-27-19(14)31-21(32-20)15-4-3-5-16(29-15)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H3,26,27,28,30,31,32,33)
InChIKeyMWIONLQUPMJFRA-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.16
Rot. Bonds6

About 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide

3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide (PubChem CID 126537583) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide
PubChem CID126537583
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]ccc23)ccn1
InChIInChI=1S/C22H20F3N7O/c1-12(2)10-18(33)30-17-11-13(6-8-26-17)28-20-14-7-9-27-19(14)31-21(32-20)15-4-3-5-16(29-15)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H3,26,27,28,30,31,32,33)
InChIKeyMWIONLQUPMJFRA-UHFFFAOYSA-N
XLogP5.16
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide with MolForge

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 126537449
[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamic acid
CID 126537727
fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate
CID 126537729
2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 126484161
ethane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 145236214
3,3-difluorohexane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]butanamide
CID 145236138
methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamate
CID 126484459
2-pyrrolidin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 145236132
[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid
CID 126622417
N-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 56916569
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide
CID 126537574
2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 126499814

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide (CID 126537583) is 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide is CC(C)CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]ccc23)ccn1.
What is the InChIKey of 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide?
The InChIKey is MWIONLQUPMJFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-12(2)10-18(33)30-17-11-13(6-8-26-17)28-20-14-7-9-27-19(14)31-21(32-20)15-4-3-5-16(29-15)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H3,26,27,28,30,31,32,33).
What are the key properties of 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide?
3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide has a molecular weight of 455.44 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide is sourced from PubChem (CID 126537583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).