N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide

C27H38F3N5O4S — CID 153377563

IUPACN-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide
SMILESCc1c(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)nn2c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1C(C)C2C
InChIInChI=1S/C27H38F3N5O4S/c1-15-17(3)35-23(20-12-31-21(11-19(15)20)33-25(4,5)13-27(28,29)30)16(2)22(34-35)24(36)32-14-26(37)9-7-18(8-10-26)40(6,38)39/h11-12,15,17-18,37H,7-10,13-14H2,1-6H3,(H,31,33)(H,32,36)
InChIKeyNMDDEWQGKFQBMO-UHFFFAOYSA-N
MW585.69 g/mol
LogP4.52
Rot. Bonds7

About N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide

N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide (PubChem CID 153377563) has the molecular formula C27H38F3N5O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide
PubChem CID153377563
Molecular FormulaC27H38F3N5O4S
Molecular Weight585.69 g/mol
Exact Mass585.26
IUPAC NameN-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide
SMILESCc1c(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)nn2c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1C(C)C2C
InChIInChI=1S/C27H38F3N5O4S/c1-15-17(3)35-23(20-12-31-21(11-19(15)20)33-25(4,5)13-27(28,29)30)16(2)22(34-35)24(36)32-14-26(37)9-7-18(8-10-26)40(6,38)39/h11-12,15,17-18,37H,7-10,13-14H2,1-6H3,(H,31,33)(H,32,36)
InChIKeyNMDDEWQGKFQBMO-UHFFFAOYSA-N
XLogP4.52
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide?
The IUPAC name of N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide (CID 153377563) is N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide.
What is the SMILES notation for N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide?
The canonical SMILES for N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide is Cc1c(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)nn2c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1C(C)C2C.
What is the InChIKey of N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide?
The InChIKey is NMDDEWQGKFQBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N5O4S/c1-15-17(3)35-23(20-12-31-21(11-19(15)20)33-25(4,5)13-27(28,29)30)16(2)22(34-35)24(36)32-14-26(37)9-7-18(8-10-26)40(6,38)39/h11-12,15,17-18,37H,7-10,13-14H2,1-6H3,(H,31,33)(H,32,36).
What are the key properties of N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide?
N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide has a molecular weight of 585.69 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5,6,10-trimethyl-3-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-5,6-dihydropyrazolo[5,1-a][2,7]naphthyridine-9-carboxamide is sourced from PubChem (CID 153377563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).