(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine

C19H26F2N4 — CID 97230791

IUPAC(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)c(C)c1[C@@H](C)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H26F2N4/c1-12(19-13(2)23-24(4)14(19)3)22-10-15-7-8-25(11-15)16-5-6-17(20)18(21)9-16/h5-6,9,12,15,22H,7-8,10-11H2,1-4H3/t12-,15+/m1/s1
InChIKeyWZVVNSMCQZTXRP-DOMZBBRYSA-N
MW348.44 g/mol
LogP3.49
Rot. Bonds5

About (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine

(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine (PubChem CID 97230791) has the molecular formula C19H26F2N4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
PubChem CID97230791
Molecular FormulaC19H26F2N4
Molecular Weight348.44 g/mol
Exact Mass348.21
IUPAC Name(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)c(C)c1[C@@H](C)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H26F2N4/c1-12(19-13(2)23-24(4)14(19)3)22-10-15-7-8-25(11-15)16-5-6-17(20)18(21)9-16/h5-6,9,12,15,22H,7-8,10-11H2,1-4H3/t12-,15+/m1/s1
InChIKeyWZVVNSMCQZTXRP-DOMZBBRYSA-N
XLogP3.49
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 75382980
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine
CID 97158257
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 95149337
N-[[1-(4-bromo-3-fluorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 65436566
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine
CID 97002523
N-[(2,5-difluorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 63379067
N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 55081581
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 95259518
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 52508272
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The IUPAC name of (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine (CID 97230791) is (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine is Cc1nn(C)c(C)c1[C@@H](C)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The InChIKey is WZVVNSMCQZTXRP-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H26F2N4/c1-12(19-13(2)23-24(4)14(19)3)22-10-15-7-8-25(11-15)16-5-6-17(20)18(21)9-16/h5-6,9,12,15,22H,7-8,10-11H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine has a molecular weight of 348.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 97230791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).