5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide

C14H21F2N5O2 — CID 165425531

IUPAC5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2cc(C(F)F)[nH]n2)N1C
InChIInChI=1S/C14H21F2N5O2/c1-17-12(22)5-8-3-4-9(21(8)2)7-18-14(23)11-6-10(13(15)16)19-20-11/h6,8-9,13H,3-5,7H2,1-2H3,(H,17,22)(H,18,23)(H,19,20)/t8-,9+/m1/s1
InChIKeyNSMMIQFEXFVNIB-BDAKNGLRSA-N
MW329.35 g/mol
LogP0.68
Rot. Bonds6

About 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide

5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 165425531) has the molecular formula C14H21F2N5O2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID165425531
Molecular FormulaC14H21F2N5O2
Molecular Weight329.35 g/mol
Exact Mass329.17
IUPAC Name5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2cc(C(F)F)[nH]n2)N1C
InChIInChI=1S/C14H21F2N5O2/c1-17-12(22)5-8-3-4-9(21(8)2)7-18-14(23)11-6-10(13(15)16)19-20-11/h6,8-9,13H,3-5,7H2,1-2H3,(H,17,22)(H,18,23)(H,19,20)/t8-,9+/m1/s1
InChIKeyNSMMIQFEXFVNIB-BDAKNGLRSA-N
XLogP0.68
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide (CID 165425531) is 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide is CNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2cc(C(F)F)[nH]n2)N1C.
What is the InChIKey of 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is NSMMIQFEXFVNIB-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H21F2N5O2/c1-17-12(22)5-8-3-4-9(21(8)2)7-18-14(23)11-6-10(13(15)16)19-20-11/h6,8-9,13H,3-5,7H2,1-2H3,(H,17,22)(H,18,23)(H,19,20)/t8-,9+/m1/s1.
What are the key properties of 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide?
5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 329.35 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 165425531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).