1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide

C27H31F5N6O4S — CID 166454673

IUPAC1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide
SMILESO=C(N[C@H](c1cn2ncc([C@H]3CS(=O)(=O)CCN3C(=O)C34CC(F)(C3)C4)nc2n1)C1CCC(C(F)(F)F)CC1)C1(F)CC1
InChIInChI=1S/C27H31F5N6O4S/c28-25-12-24(13-25,14-25)22(40)37-7-8-43(41,42)11-19(37)17-9-33-38-10-18(35-23(38)34-17)20(36-21(39)26(29)5-6-26)15-1-3-16(4-2-15)27(30,31)32/h9-10,15-16,19-20H,1-8,11-14H2,(H,36,39)/t15?,16?,19-,20+,24?,25?/m1/s1
InChIKeyYYHPEKYFZKRPBQ-ILRNWHPRSA-N
MW630.64 g/mol
LogP3.34
Rot. Bonds6

About 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide

1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide (PubChem CID 166454673) has the molecular formula C27H31F5N6O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide
PubChem CID166454673
Molecular FormulaC27H31F5N6O4S
Molecular Weight630.64 g/mol
Exact Mass630.20
IUPAC Name1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide
SMILESO=C(N[C@H](c1cn2ncc([C@H]3CS(=O)(=O)CCN3C(=O)C34CC(F)(C3)C4)nc2n1)C1CCC(C(F)(F)F)CC1)C1(F)CC1
InChIInChI=1S/C27H31F5N6O4S/c28-25-12-24(13-25,14-25)22(40)37-7-8-43(41,42)11-19(37)17-9-33-38-10-18(35-23(38)34-17)20(36-21(39)26(29)5-6-26)15-1-3-16(4-2-15)27(30,31)32/h9-10,15-16,19-20H,1-8,11-14H2,(H,36,39)/t15?,16?,19-,20+,24?,25?/m1/s1
InChIKeyYYHPEKYFZKRPBQ-ILRNWHPRSA-N
XLogP3.34
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.64
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide (CID 166454673) is 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide is O=C(N[C@H](c1cn2ncc([C@H]3CS(=O)(=O)CCN3C(=O)C34CC(F)(C3)C4)nc2n1)C1CCC(C(F)(F)F)CC1)C1(F)CC1.
What is the InChIKey of 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is YYHPEKYFZKRPBQ-ILRNWHPRSA-N. The full InChI is InChI=1S/C27H31F5N6O4S/c28-25-12-24(13-25,14-25)22(40)37-7-8-43(41,42)11-19(37)17-9-33-38-10-18(35-23(38)34-17)20(36-21(39)26(29)5-6-26)15-1-3-16(4-2-15)27(30,31)32/h9-10,15-16,19-20H,1-8,11-14H2,(H,36,39)/t15?,16?,19-,20+,24?,25?/m1/s1.
What are the key properties of 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide?
1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 630.64 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[(S)-[3-[(3S)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]-[4-(trifluoromethyl)cyclohexyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166454673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).