4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C23H18F3N7O2S — CID 170562832

IUPAC4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(-c3ccc(N4CCN(S(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)nc3)c12
InChIInChI=1S/C23H18F3N7O2S/c24-23(25,26)17-2-4-18(5-3-17)36(34,35)33-9-7-32(8-10-33)19-6-1-15(12-28-19)21-20-16(11-27)13-29-22(20)31-14-30-21/h1-6,12-14H,7-10H2,(H,29,30,31)
InChIKeyYHSMQPXKGKXJLG-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.42
Rot. Bonds4

About 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 170562832) has the molecular formula C23H18F3N7O2S and a molecular weight of 513.51 g/mol. Its IUPAC name is 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID170562832
Molecular FormulaC23H18F3N7O2S
Molecular Weight513.51 g/mol
Exact Mass513.12
IUPAC Name4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(-c3ccc(N4CCN(S(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)nc3)c12
InChIInChI=1S/C23H18F3N7O2S/c24-23(25,26)17-2-4-18(5-3-17)36(34,35)33-9-7-32(8-10-33)19-6-1-15(12-28-19)21-20-16(11-27)13-29-22(20)31-14-30-21/h1-6,12-14H,7-10H2,(H,29,30,31)
InChIKeyYHSMQPXKGKXJLG-UHFFFAOYSA-N
XLogP3.42
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
CID 78324135
(S)-6-(3-cyano-6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 66731056
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
2-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylacetonitrile
CID 58177456
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
Benzenesulfonamide, N-[2-chloro-5-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-fluoro-
CID 145977475
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-2-fluorobenzenesulfonamide
CID 145966764
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 145973569

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 170562832) is 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2ncnc(-c3ccc(N4CCN(S(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)nc3)c12.
What is the InChIKey of 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is YHSMQPXKGKXJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O2S/c24-23(25,26)17-2-4-18(5-3-17)36(34,35)33-9-7-32(8-10-33)19-6-1-15(12-28-19)21-20-16(11-27)13-29-22(20)31-14-30-21/h1-6,12-14H,7-10H2,(H,29,30,31).
What are the key properties of 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 513.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170562832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).