N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide

C26H26F3N5O4 — CID 171557073

IUPACN-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C26H26F3N5O4/c1-25(2)37-22-18(33-21-13-30-12-20(34-21)26(27,28)29)14-36-19(23(22)38-25)11-32-24(35)17-9-8-16(10-31-17)15-6-4-3-5-7-15/h3-10,12-13,18-19,22-23H,11,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,19+,22+,23-/m0/s1
InChIKeyREHZCZIKKRVJQB-CSGUBPAMSA-N
MW529.52 g/mol
LogP3.69
Rot. Bonds6

About N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide

N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide (PubChem CID 171557073) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide
PubChem CID171557073
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC NameN-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C26H26F3N5O4/c1-25(2)37-22-18(33-21-13-30-12-20(34-21)26(27,28)29)14-36-19(23(22)38-25)11-32-24(35)17-9-8-16(10-31-17)15-6-4-3-5-7-15/h3-10,12-13,18-19,22-23H,11,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,19+,22+,23-/m0/s1
InChIKeyREHZCZIKKRVJQB-CSGUBPAMSA-N
XLogP3.69
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide with MolForge

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Related Compounds

methyl N-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]pyridin-3-yl]pyridin-2-yl]morpholin-2-yl]methyl]carbamate
CID 90442602
US10167279, Example 180
CID 134609599
[4-[4-[2-Methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid
CID 90408597
N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092928
N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(2,2,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092930
N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,2,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092932
methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid
CID 118870898
methyl N-[[4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamate
CID 123599202
4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
CID 134312574
4-[(6-fluoro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
CID 134312576
4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
CID 134312613
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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide?
The IUPAC name of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide (CID 171557073) is N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cn1.
What is the InChIKey of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide?
The InChIKey is REHZCZIKKRVJQB-CSGUBPAMSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-25(2)37-22-18(33-21-13-30-12-20(34-21)26(27,28)29)14-36-19(23(22)38-25)11-32-24(35)17-9-8-16(10-31-17)15-6-4-3-5-7-15/h3-10,12-13,18-19,22-23H,11,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,19+,22+,23-/m0/s1.
What are the key properties of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide?
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5-phenylpyridine-2-carboxamide is sourced from PubChem (CID 171557073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).