2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide

C28H35F3N6O — CID 138671140

IUPAC2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5cnc(CCC(F)(F)F)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C28H35F3N6O/c1-36-18-23-22(3-2-4-25(23)35-36)27(38)33-21-7-5-19(6-8-21)10-14-37-15-11-20-17-32-26(9-13-28(29,30)31)34-24(20)12-16-37/h2-4,17-19,21H,5-16H2,1H3,(H,33,38)
InChIKeyUWKSEIMVPIPCAP-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.64
Rot. Bonds7

About 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide

2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide (PubChem CID 138671140) has the molecular formula C28H35F3N6O and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide
PubChem CID138671140
Molecular FormulaC28H35F3N6O
Molecular Weight528.62 g/mol
Exact Mass528.28
IUPAC Name2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5cnc(CCC(F)(F)F)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C28H35F3N6O/c1-36-18-23-22(3-2-4-25(23)35-36)27(38)33-21-7-5-19(6-8-21)10-14-37-15-11-20-17-32-26(9-13-28(29,30)31)34-24(20)12-16-37/h2-4,17-19,21H,5-16H2,1H3,(H,33,38)
InChIKeyUWKSEIMVPIPCAP-UHFFFAOYSA-N
XLogP4.64
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide (CID 138671140) is 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide is Cn1cc2c(C(=O)NC3CCC(CCN4CCc5cnc(CCC(F)(F)F)nc5CC4)CC3)cccc2n1.
What is the InChIKey of 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
The InChIKey is UWKSEIMVPIPCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O/c1-36-18-23-22(3-2-4-25(23)35-36)27(38)33-21-7-5-19(6-8-21)10-14-37-15-11-20-17-32-26(9-13-28(29,30)31)34-24(20)12-16-37/h2-4,17-19,21H,5-16H2,1H3,(H,33,38).
What are the key properties of 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide is sourced from PubChem (CID 138671140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).