(3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine

C16H20F2N4 — CID 97055718

IUPAC(3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCCn1cc(CN[C@H]2CCN(c3c(F)cccc3F)C2)cn1
InChIInChI=1S/C16H20F2N4/c1-2-22-10-12(9-20-22)8-19-13-6-7-21(11-13)16-14(17)4-3-5-15(16)18/h3-5,9-10,13,19H,2,6-8,11H2,1H3/t13-/m0/s1
InChIKeyWXNAFBHGBRPRDG-ZDUSSCGKSA-N
MW306.36 g/mol
LogP2.55
Rot. Bonds5

About (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine

(3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine (PubChem CID 97055718) has the molecular formula C16H20F2N4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine
PubChem CID97055718
Molecular FormulaC16H20F2N4
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name(3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCCn1cc(CN[C@H]2CCN(c3c(F)cccc3F)C2)cn1
InChIInChI=1S/C16H20F2N4/c1-2-22-10-12(9-20-22)8-19-13-6-7-21(11-13)16-14(17)4-3-5-15(16)18/h3-5,9-10,13,19H,2,6-8,11H2,1H3/t13-/m0/s1
InChIKeyWXNAFBHGBRPRDG-ZDUSSCGKSA-N
XLogP2.55
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-difluorophenyl)-N-propylpyrrolidin-3-amine
CID 43315556
N-[(1-ethylpyrazol-4-yl)methyl]cyclooctanamine
CID 62126333
N-[(1-ethylpyrazol-4-yl)methyl]-1-propylpiperidin-4-amine
CID 62127257
N-[(1-ethylpyrazol-4-yl)methyl]oxan-4-amine
CID 62125824
(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97340201
N-[(1-ethylpyrazol-4-yl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidin-4-amine
CID 71980330
(2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
CID 97336721
2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
CID 75445170
N-[(1-ethylpyrazol-4-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 19624929
1-(4-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 119114328
N-[3-[4-[(1-ethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide
CID 42441139
1-methyl-N-[(1-propylpyrazol-4-yl)methyl]piperidin-3-amine
CID 113237556

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine (CID 97055718) is (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine is CCn1cc(CN[C@H]2CCN(c3c(F)cccc3F)C2)cn1.
What is the InChIKey of (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The InChIKey is WXNAFBHGBRPRDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F2N4/c1-2-22-10-12(9-20-22)8-19-13-6-7-21(11-13)16-14(17)4-3-5-15(16)18/h3-5,9-10,13,19H,2,6-8,11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
(3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine has a molecular weight of 306.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,6-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 97055718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).