(2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C31H30F7N5O2 — CID 166161089

IUPAC(2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-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)c1CCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C31H30F7N5O2/c1-17-25(27(45-30(17,3)31(36,37)38)28(44)40-24-16-43(29(34)35)41-18(24)2)21-11-12-23(32)26(33)22(21)10-9-20-13-39-42(15-20)14-19-7-5-4-6-8-19/h4-8,11-13,15-17,25,27,29H,9-10,14H2,1-3H3,(H,40,44)/t17-,25-,27+,30+/m0/s1
InChIKeyMCHHJTGXBHQPOJ-KOTGNIRISA-N
MW637.60 g/mol
LogP6.97
Rot. Bonds9

About (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166161089) has the molecular formula C31H30F7N5O2 and a molecular weight of 637.60 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166161089
Molecular FormulaC31H30F7N5O2
Molecular Weight637.60 g/mol
Exact Mass637.23
IUPAC Name(2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-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)c1CCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C31H30F7N5O2/c1-17-25(27(45-30(17,3)31(36,37)38)28(44)40-24-16-43(29(34)35)41-18(24)2)21-11-12-23(32)26(33)22(21)10-9-20-13-39-42(15-20)14-19-7-5-4-6-8-19/h4-8,11-13,15-17,25,27,29H,9-10,14H2,1-3H3,(H,40,44)/t17-,25-,27+,30+/m0/s1
InChIKeyMCHHJTGXBHQPOJ-KOTGNIRISA-N
XLogP6.97
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.60
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-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)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166161089) is (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-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)c1CCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is MCHHJTGXBHQPOJ-KOTGNIRISA-N. The full InChI is InChI=1S/C31H30F7N5O2/c1-17-25(27(45-30(17,3)31(36,37)38)28(44)40-24-16-43(29(34)35)41-18(24)2)21-11-12-23(32)26(33)22(21)10-9-20-13-39-42(15-20)14-19-7-5-4-6-8-19/h4-8,11-13,15-17,25,27,29H,9-10,14H2,1-3H3,(H,40,44)/t17-,25-,27+,30+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 637.60 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[2-[2-(1-benzylpyrazol-4-yl)ethyl]-3,4-difluorophenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166161089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).