1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide

C23H25F2N5O4 — CID 58505326

IUPAC1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccn(C(F)F)n3)c2)o1)C(C)C
InChIInChI=1S/C23H25F2N5O4/c1-13(2)19(22(33)26-3)28-21(32)18-8-7-17(34-18)15-6-4-5-14(11-15)12-27-20(31)16-9-10-30(29-16)23(24)25/h4-11,13,19,23H,12H2,1-3H3,(H,26,33)(H,27,31)(H,28,32)/t19-/m0/s1
InChIKeyAPIPAOKZEVDKNF-IBGZPJMESA-N
MW473.48 g/mol
LogP2.97
Rot. Bonds9

About 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide

1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 58505326) has the molecular formula C23H25F2N5O4 and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide
PubChem CID58505326
Molecular FormulaC23H25F2N5O4
Molecular Weight473.48 g/mol
Exact Mass473.19
IUPAC Name1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccn(C(F)F)n3)c2)o1)C(C)C
InChIInChI=1S/C23H25F2N5O4/c1-13(2)19(22(33)26-3)28-21(32)18-8-7-17(34-18)15-6-4-5-14(11-15)12-27-20(31)16-9-10-30(29-16)23(24)25/h4-11,13,19,23H,12H2,1-3H3,(H,26,33)(H,27,31)(H,28,32)/t19-/m0/s1
InChIKeyAPIPAOKZEVDKNF-IBGZPJMESA-N
XLogP2.97
TPSA118.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide (CID 58505326) is 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccn(C(F)F)n3)c2)o1)C(C)C.
What is the InChIKey of 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is APIPAOKZEVDKNF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F2N5O4/c1-13(2)19(22(33)26-3)28-21(32)18-8-7-17(34-18)15-6-4-5-14(11-15)12-27-20(31)16-9-10-30(29-16)23(24)25/h4-11,13,19,23H,12H2,1-3H3,(H,26,33)(H,27,31)(H,28,32)/t19-/m0/s1.
What are the key properties of 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide?
1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 58505326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).