2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

C26H35F4N5O — CID 155347479

IUPAC2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)c(F)n1
InChIInChI=1S/C26H35F4N5O/c1-34-17-20(25(27)33-34)16-24(36)32-21-5-2-18(3-6-21)9-13-35-14-10-19-4-7-22(8-12-26(28,29)30)31-23(19)11-15-35/h4,7,17-18,21H,2-3,5-6,8-16H2,1H3,(H,32,36)
InChIKeyABXQTPKTPDAAGS-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.16
Rot. Bonds8

About 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (PubChem CID 155347479) has the molecular formula C26H35F4N5O and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
PubChem CID155347479
Molecular FormulaC26H35F4N5O
Molecular Weight509.59 g/mol
Exact Mass509.28
IUPAC Name2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)c(F)n1
InChIInChI=1S/C26H35F4N5O/c1-34-17-20(25(27)33-34)16-24(36)32-21-5-2-18(3-6-21)9-13-35-14-10-19-4-7-22(8-12-26(28,29)30)31-23(19)11-15-35/h4,7,17-18,21H,2-3,5-6,8-16H2,1H3,(H,32,36)
InChIKeyABXQTPKTPDAAGS-UHFFFAOYSA-N
XLogP4.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(N-[2-[3,5-bis(trifluoromethyl)-2-pyridinyl]acetyl]-4-fluoroanilino)prop-1-ynyl]pyrazol-1-yl]propanamide
CID 168286360
N-[3-[1-(azetidin-3-yl)pyrazol-4-yl]prop-2-ynyl]-2-[3,5-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)acetamide
CID 168286379
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22262550
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(3-pyridinylmethyl)-1H-pyrazol-4-yl]acetamide
CID 46887252
N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
CID 155791938
2-(1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 156058472
2-(5-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 156058490
7-fluoro-2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide
CID 156058516
2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 156058531
(5S)-5-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
CID 16190975
1-[3-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]-2-pyrrolidinone
CID 16191024
1-[(1-allyl-3-methyl-pyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
CID 24791152

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (CID 155347479) is 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is Cn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)c(F)n1.
What is the InChIKey of 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is ABXQTPKTPDAAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F4N5O/c1-34-17-20(25(27)33-34)16-24(36)32-21-5-2-18(3-6-21)9-13-35-14-10-19-4-7-22(8-12-26(28,29)30)31-23(19)11-15-35/h4,7,17-18,21H,2-3,5-6,8-16H2,1H3,(H,32,36).
What are the key properties of 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 509.59 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-1-methylpyrazol-4-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 155347479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).