(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C25H30F7N5O2 — CID 167211573

IUPAC(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[(4-methylpiperazin-1-yl)methyl]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)c1CN1CCN(C)CC1
InChIInChI=1S/C25H30F7N5O2/c1-13-19(15-5-6-17(26)20(27)16(15)11-36-9-7-35(4)8-10-36)21(39-24(13,3)25(30,31)32)22(38)33-18-12-37(23(28)29)34-14(18)2/h5-6,12-13,19,21,23H,7-11H2,1-4H3,(H,33,38)/t13-,19-,21+,24+/m0/s1
InChIKeyZRWKZLMKGHGOGR-UCWLAAQLSA-N
MW565.53 g/mol
LogP4.69
Rot. Bonds6

About (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211573) has the molecular formula C25H30F7N5O2 and a molecular weight of 565.53 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167211573
Molecular FormulaC25H30F7N5O2
Molecular Weight565.53 g/mol
Exact Mass565.23
IUPAC Name(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[(4-methylpiperazin-1-yl)methyl]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)c1CN1CCN(C)CC1
InChIInChI=1S/C25H30F7N5O2/c1-13-19(15-5-6-17(26)20(27)16(15)11-36-9-7-35(4)8-10-36)21(39-24(13,3)25(30,31)32)22(38)33-18-12-37(23(28)29)34-14(18)2/h5-6,12-13,19,21,23H,7-11H2,1-4H3,(H,33,38)/t13-,19-,21+,24+/m0/s1
InChIKeyZRWKZLMKGHGOGR-UCWLAAQLSA-N
XLogP4.69
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 54.69
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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211573) is (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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)c1CN1CCN(C)CC1.
What is the InChIKey of (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is ZRWKZLMKGHGOGR-UCWLAAQLSA-N. The full InChI is InChI=1S/C25H30F7N5O2/c1-13-19(15-5-6-17(26)20(27)16(15)11-36-9-7-35(4)8-10-36)21(39-24(13,3)25(30,31)32)22(38)33-18-12-37(23(28)29)34-14(18)2/h5-6,12-13,19,21,23H,7-11H2,1-4H3,(H,33,38)/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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 565.53 g/mol, XLogP of 4.69, 6 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-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).