(3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine

C18H22F2N4 — CID 99620217

IUPAC(3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine
SMILESCn1ccnc1[C@H](N[C@@H]1CCN(c2ccc(F)cc2F)C1)C1CC1
InChIInChI=1S/C18H22F2N4/c1-23-9-7-21-18(23)17(12-2-3-12)22-14-6-8-24(11-14)16-5-4-13(19)10-15(16)20/h4-5,7,9-10,12,14,17,22H,2-3,6,8,11H2,1H3/t14-,17-/m1/s1
InChIKeyHODWCJCACDMFBW-RHSMWYFYSA-N
MW332.40 g/mol
LogP3.02
Rot. Bonds5

About (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine

(3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine (PubChem CID 99620217) has the molecular formula C18H22F2N4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine
PubChem CID99620217
Molecular FormulaC18H22F2N4
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine
SMILESCn1ccnc1[C@H](N[C@@H]1CCN(c2ccc(F)cc2F)C1)C1CC1
InChIInChI=1S/C18H22F2N4/c1-23-9-7-21-18(23)17(12-2-3-12)22-14-6-8-24(11-14)16-5-4-13(19)10-15(16)20/h4-5,7,9-10,12,14,17,22H,2-3,6,8,11H2,1H3/t14-,17-/m1/s1
InChIKeyHODWCJCACDMFBW-RHSMWYFYSA-N
XLogP3.02
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2-fluorophenyl)piperidin-4-amine
CID 125437238
N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2-phenylethyl)piperidin-4-amine
CID 124619726
1-(2,4-difluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine
CID 119125088
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71990212
N-[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 95614864
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111920866
(2S)-2-[[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-2-phenylacetamide
CID 95322499
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 86896160
N-[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 95348554
[2-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]methanol
CID 154741364
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 95614562
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111920965

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine (CID 99620217) is (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine is Cn1ccnc1[C@H](N[C@@H]1CCN(c2ccc(F)cc2F)C1)C1CC1.
What is the InChIKey of (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine?
The InChIKey is HODWCJCACDMFBW-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H22F2N4/c1-23-9-7-21-18(23)17(12-2-3-12)22-14-6-8-24(11-14)16-5-4-13(19)10-15(16)20/h4-5,7,9-10,12,14,17,22H,2-3,6,8,11H2,1H3/t14-,17-/m1/s1.
What are the key properties of (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine?
(3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine has a molecular weight of 332.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-(2,4-difluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 99620217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).