2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine

C24H28ClF2N5 — CID 58523436

IUPAC2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCc1c(-c2cnn(CCN(C)C)c2)cnc2c1N(Cc1c(F)ccc(F)c1Cl)CCCC2
InChIInChI=1S/C24H28ClF2N5/c1-16-18(17-12-29-32(14-17)11-10-30(2)3)13-28-22-6-4-5-9-31(24(16)22)15-19-20(26)7-8-21(27)23(19)25/h7-8,12-14H,4-6,9-11,15H2,1-3H3
InChIKeyBALJSDZAAUYJSI-UHFFFAOYSA-N
MW459.97 g/mol
LogP5.09
Rot. Bonds6

About 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 58523436) has the molecular formula C24H28ClF2N5 and a molecular weight of 459.97 g/mol. Its IUPAC name is 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID58523436
Molecular FormulaC24H28ClF2N5
Molecular Weight459.97 g/mol
Exact Mass459.20
IUPAC Name2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCc1c(-c2cnn(CCN(C)C)c2)cnc2c1N(Cc1c(F)ccc(F)c1Cl)CCCC2
InChIInChI=1S/C24H28ClF2N5/c1-16-18(17-12-29-32(14-17)11-10-30(2)3)13-28-22-6-4-5-9-31(24(16)22)15-19-20(26)7-8-21(27)23(19)25/h7-8,12-14H,4-6,9-11,15H2,1-3H3
InChIKeyBALJSDZAAUYJSI-UHFFFAOYSA-N
XLogP5.09
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

1-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}-N-Methylmethanamine
CID 71710904
1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine
CID 16187592
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine
CID 16188430
1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2,6-dimethyl-4-pyridinyl)piperazine
CID 16189824
1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 16192055
3-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-4-methyl-pyrazolo[1,5-a]pyridine
CID 44270444
[4-[3-(4-Fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]methyl-methylazanium
CID 78225409
US10377753, Example 240
CID 124176088
3-Chloro-6-(4-fluoro-3-methyl-phenyl)-1-(pyridazin-3-
CID 124176466
US11530210, Example 208
CID 155389122
US11530210, Example 148
CID 155389263
US11530210, Example 221
CID 155399921

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 58523436) is 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine is Cc1c(-c2cnn(CCN(C)C)c2)cnc2c1N(Cc1c(F)ccc(F)c1Cl)CCCC2.
What is the InChIKey of 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is BALJSDZAAUYJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N5/c1-16-18(17-12-29-32(14-17)11-10-30(2)3)13-28-22-6-4-5-9-31(24(16)22)15-19-20(26)7-8-21(27)23(19)25/h7-8,12-14H,4-6,9-11,15H2,1-3H3.
What are the key properties of 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 459.97 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 58523436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).