N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide

C28H31F7N6O3 — CID 166454767

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide
SMILESO=C(N[C@H](c1cn2ncc([C@H]3C[C@](O)(C(F)(F)F)CCN3C(=O)C34CC(F)(C3)C4)nc2n1)C1CCC(F)(F)CC1)C1(F)CC1
InChIInChI=1S/C28H31F7N6O3/c29-24-12-23(13-24,14-24)21(43)40-8-7-26(44,28(33,34)35)9-18(40)16-10-36-41-11-17(38-22(41)37-16)19(39-20(42)25(30)5-6-25)15-1-3-27(31,32)4-2-15/h10-11,15,18-19,44H,1-9,12-14H2,(H,39,42)/t18-,19+,23?,24?,26+/m1/s1
InChIKeyCXQYSJFFZZZRMV-YVIWTXTJSA-N
MW632.58 g/mol
LogP4.46
Rot. Bonds6

About N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 166454767) has the molecular formula C28H31F7N6O3 and a molecular weight of 632.58 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID166454767
Molecular FormulaC28H31F7N6O3
Molecular Weight632.58 g/mol
Exact Mass632.23
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide
SMILESO=C(N[C@H](c1cn2ncc([C@H]3C[C@](O)(C(F)(F)F)CCN3C(=O)C34CC(F)(C3)C4)nc2n1)C1CCC(F)(F)CC1)C1(F)CC1
InChIInChI=1S/C28H31F7N6O3/c29-24-12-23(13-24,14-24)21(43)40-8-7-26(44,28(33,34)35)9-18(40)16-10-36-41-11-17(38-22(41)37-16)19(39-20(42)25(30)5-6-25)15-1-3-27(31,32)4-2-15/h10-11,15,18-19,44H,1-9,12-14H2,(H,39,42)/t18-,19+,23?,24?,26+/m1/s1
InChIKeyCXQYSJFFZZZRMV-YVIWTXTJSA-N
XLogP4.46
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide (CID 166454767) is N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide is O=C(N[C@H](c1cn2ncc([C@H]3C[C@](O)(C(F)(F)F)CCN3C(=O)C34CC(F)(C3)C4)nc2n1)C1CCC(F)(F)CC1)C1(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is CXQYSJFFZZZRMV-YVIWTXTJSA-N. The full InChI is InChI=1S/C28H31F7N6O3/c29-24-12-23(13-24,14-24)21(43)40-8-7-26(44,28(33,34)35)9-18(40)16-10-36-41-11-17(38-22(41)37-16)19(39-20(42)25(30)5-6-25)15-1-3-27(31,32)4-2-15/h10-11,15,18-19,44H,1-9,12-14H2,(H,39,42)/t18-,19+,23?,24?,26+/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 632.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 166454767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).