(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C26H29F7N4O3 — CID 166160554

IUPAC(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1CCN1CC2(COC2)C1
InChIInChI=1S/C26H29F7N4O3/c1-13-19(15-4-5-17(27)20(28)16(15)6-7-36-9-25(10-36)11-39-12-25)21(40-24(13,3)26(31,32)33)22(38)34-18-8-37(23(29)30)35-14(18)2/h4-5,8,13,19,21,23H,6-7,9-12H2,1-3H3,(H,34,38)/t13-,19-,21+,24+/m0/s1
InChIKeyYIMDELSGYYHYGB-UCWLAAQLSA-N
MW578.53 g/mol
LogP4.82
Rot. Bonds7

About (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160554) has the molecular formula C26H29F7N4O3 and a molecular weight of 578.53 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160554
Molecular FormulaC26H29F7N4O3
Molecular Weight578.53 g/mol
Exact Mass578.21
IUPAC Name(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1CCN1CC2(COC2)C1
InChIInChI=1S/C26H29F7N4O3/c1-13-19(15-4-5-17(27)20(28)16(15)6-7-36-9-25(10-36)11-39-12-25)21(40-24(13,3)26(31,32)33)22(38)34-18-8-37(23(29)30)35-14(18)2/h4-5,8,13,19,21,23H,6-7,9-12H2,1-3H3,(H,34,38)/t13-,19-,21+,24+/m0/s1
InChIKeyYIMDELSGYYHYGB-UCWLAAQLSA-N
XLogP4.82
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160554) is (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1CCN1CC2(COC2)C1.
What is the InChIKey of (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is YIMDELSGYYHYGB-UCWLAAQLSA-N. The full InChI is InChI=1S/C26H29F7N4O3/c1-13-19(15-4-5-17(27)20(28)16(15)6-7-36-9-25(10-36)11-39-12-25)21(40-24(13,3)26(31,32)33)22(38)34-18-8-37(23(29)30)35-14(18)2/h4-5,8,13,19,21,23H,6-7,9-12H2,1-3H3,(H,34,38)/t13-,19-,21+,24+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 578.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).