2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine

C24H21ClF3N5 — CID 147341749

IUPAC2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine
SMILESNC=C(/C=N/C1CCNCC1)c1cnc2[nH]cc(C#Cc3cc(Cl)ccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H21ClF3N5/c25-19-3-4-22(24(26,27)28)15(9-19)1-2-16-12-32-23-21(16)10-17(13-33-23)18(11-29)14-31-20-5-7-30-8-6-20/h3-4,9-14,20,30H,5-8,29H2,(H,32,33)/b18-11?,31-14+
InChIKeyVDPWYDDWZWDKHO-KBSQENOHSA-N
MW471.91 g/mol
LogP4.76
Rot. Bonds3

About 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine

2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine (PubChem CID 147341749) has the molecular formula C24H21ClF3N5 and a molecular weight of 471.91 g/mol. Its IUPAC name is 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine.

Molecular Properties

Compound Name2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine
PubChem CID147341749
Molecular FormulaC24H21ClF3N5
Molecular Weight471.91 g/mol
Exact Mass471.14
IUPAC Name2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine
SMILESNC=C(/C=N/C1CCNCC1)c1cnc2[nH]cc(C#Cc3cc(Cl)ccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H21ClF3N5/c25-19-3-4-22(24(26,27)28)15(9-19)1-2-16-12-32-23-21(16)10-17(13-33-23)18(11-29)14-31-20-5-7-30-8-6-20/h3-4,9-14,20,30H,5-8,29H2,(H,32,33)/b18-11?,31-14+
InChIKeyVDPWYDDWZWDKHO-KBSQENOHSA-N
XLogP4.76
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 123970762
(Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine
CID 168886876
2-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methyliminoprop-1-en-1-amine
CID 149016975
(Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 144751735
2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol
CID 163952220
5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol
CID 76903144
N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide
CID 123343459
N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 162588048
2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine
CID 146688079
(Z)-2-(5-cyclobutyloxy-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-3-piperidin-4-yliminoprop-1-en-1-amine
CID 155418510
(Z)-3-cyclopropylimino-2-[6-(6,7-difluoroquinazolin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]prop-1-en-1-amine
CID 176600452
N-(5-chloro-2-pyridinyl)-2-methyl-N-piperidin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 174614330

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine?
The IUPAC name of 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine (CID 147341749) is 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine.
What is the SMILES notation for 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine?
The canonical SMILES for 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine is NC=C(/C=N/C1CCNCC1)c1cnc2[nH]cc(C#Cc3cc(Cl)ccc3C(F)(F)F)c2c1.
What is the InChIKey of 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine?
The InChIKey is VDPWYDDWZWDKHO-KBSQENOHSA-N. The full InChI is InChI=1S/C24H21ClF3N5/c25-19-3-4-22(24(26,27)28)15(9-19)1-2-16-12-32-23-21(16)10-17(13-33-23)18(11-29)14-31-20-5-7-30-8-6-20/h3-4,9-14,20,30H,5-8,29H2,(H,32,33)/b18-11?,31-14+.
What are the key properties of 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine?
2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine has a molecular weight of 471.91 g/mol, XLogP of 4.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine is sourced from PubChem (CID 147341749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).