(3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate

C47H58F2N10O5 — CID 157294585

IUPAC(3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate
SMILESCN(C)[C@@H]1CCNC1.COC(=O)c1ccc(CN(C(=O)N2CC[C@@H](N(C)C)C2)c2ccc3cnn(C)c3c2)c(F)c1.COC(=O)c1ccc(CNc2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C24H28FN5O3.C17H16FN3O2.C6H14N2/c1-27(2)20-9-10-29(15-20)24(32)30(19-8-7-17-13-26-28(3)22(17)12-19)14-18-6-5-16(11-21(18)25)23(31)33-4;1-21-16-8-14(6-5-13(16)10-20-21)19-9-12-4-3-11(7-15(12)18)17(22)23-2;1-8(2)6-3-4-7-5-6/h5-8,11-13,20H,9-10,14-15H2,1-4H3;3-8,10,19H,9H2,1-2H3;6-7H,3-5H2,1-2H3/t20-;;6-/m1.1/s1
InChIKeyBBEVUPLPDDSLPK-PMUDQPOMSA-N
MW881.04 g/mol
LogP6.28
Rot. Bonds10

About (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate

(3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate (PubChem CID 157294585) has the molecular formula C47H58F2N10O5 and a molecular weight of 881.04 g/mol. Its IUPAC name is (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate.

Molecular Properties

Compound Name(3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate
PubChem CID157294585
Molecular FormulaC47H58F2N10O5
Molecular Weight881.04 g/mol
Exact Mass880.46
IUPAC Name(3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate
SMILESCN(C)[C@@H]1CCNC1.COC(=O)c1ccc(CN(C(=O)N2CC[C@@H](N(C)C)C2)c2ccc3cnn(C)c3c2)c(F)c1.COC(=O)c1ccc(CNc2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C24H28FN5O3.C17H16FN3O2.C6H14N2/c1-27(2)20-9-10-29(15-20)24(32)30(19-8-7-17-13-26-28(3)22(17)12-19)14-18-6-5-16(11-21(18)25)23(31)33-4;1-21-16-8-14(6-5-13(16)10-20-21)19-9-12-4-3-11(7-15(12)18)17(22)23-2;1-8(2)6-3-4-7-5-6/h5-8,11-13,20H,9-10,14-15H2,1-4H3;3-8,10,19H,9H2,1-2H3;6-7H,3-5H2,1-2H3/t20-;;6-/m1.1/s1
InChIKeyBBEVUPLPDDSLPK-PMUDQPOMSA-N
XLogP6.28
TPSA142.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.04
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate with MolForge

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Related Compounds

4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid
CID 134584079
Methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
CID 134584388
Methyl 3-fluoro-4-[[(1-methylindazol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
CID 140317871
(3R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-(dimethylamino)-N-(1-methylindazol-6-yl)pyrrolidine-1-carboxamide
CID 140894071
Methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(morpholine-4-carbonyl)amino]methyl]benzoate
CID 140894205
Methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
CID 140894260
Methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
CID 140894331
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-(dimethylamino)-N-(1-methylindazol-6-yl)pyrrolidine-1-carboxamide
CID 140894441
Methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
CID 140894467
methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
CID 140894489
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(1-methylindazol-6-yl)piperazine-1-carboxamide
CID 140894872
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-ethyl-N-(1-methylindazol-6-yl)piperazine-1-carboxamide
CID 140895074

Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate?
The IUPAC name of (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate (CID 157294585) is (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate.
What is the SMILES notation for (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate?
The canonical SMILES for (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate is CN(C)[C@@H]1CCNC1.COC(=O)c1ccc(CN(C(=O)N2CC[C@@H](N(C)C)C2)c2ccc3cnn(C)c3c2)c(F)c1.COC(=O)c1ccc(CNc2ccc3cnn(C)c3c2)c(F)c1.
What is the InChIKey of (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate?
The InChIKey is BBEVUPLPDDSLPK-PMUDQPOMSA-N. The full InChI is InChI=1S/C24H28FN5O3.C17H16FN3O2.C6H14N2/c1-27(2)20-9-10-29(15-20)24(32)30(19-8-7-17-13-26-28(3)22(17)12-19)14-18-6-5-16(11-21(18)25)23(31)33-4;1-21-16-8-14(6-5-13(16)10-20-21)19-9-12-4-3-11(7-15(12)18)17(22)23-2;1-8(2)6-3-4-7-5-6/h5-8,11-13,20H,9-10,14-15H2,1-4H3;3-8,10,19H,9H2,1-2H3;6-7H,3-5H2,1-2H3/t20-;;6-/m1.1/s1.
What are the key properties of (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate?
(3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate has a molecular weight of 881.04 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dimethylpyrrolidin-3-amine;methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[(1-methylindazol-6-yl)amino]methyl]benzoate is sourced from PubChem (CID 157294585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).