2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine

C51H52F4IN11O2 — CID 165016353

IUPAC2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CCN(c2ccc3c(cnn3-c3ccncc3)c2)[C@@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CCN[C@@H]1c1ccccc1.CN.Ic1ccc2c(cnn2-c2ccncc2)c1
InChIInChI=1S/C25H23F2N5O.C13H16F2N2O.C12H8IN3.CH5N/c1-25(26,27)24(33)30-21-11-14-31(23(21)17-5-3-2-4-6-17)20-7-8-22-18(15-20)16-29-32(22)19-9-12-28-13-10-19;1-13(14,15)12(18)17-10-7-8-16-11(10)9-5-3-2-4-6-9;13-10-1-2-12-9(7-10)8-15-16(12)11-3-5-14-6-4-11;1-2/h2-10,12-13,15-16,21,23H,11,14H2,1H3,(H,30,33);2-6,10-11,16H,7-8H2,1H3,(H,17,18);1-8H;2H2,1H3/t21-,23+;10-,11+;;/m00../s1
InChIKeyKMDDORSNRNYVDW-XSNFXUHTSA-N
MW1053.95 g/mol
LogP8.97
Rot. Bonds9

About 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine

2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine (PubChem CID 165016353) has the molecular formula C51H52F4IN11O2 and a molecular weight of 1053.95 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine.

Molecular Properties

Compound Name2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine
PubChem CID165016353
Molecular FormulaC51H52F4IN11O2
Molecular Weight1053.95 g/mol
Exact Mass1053.33
IUPAC Name2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CCN(c2ccc3c(cnn3-c3ccncc3)c2)[C@@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CCN[C@@H]1c1ccccc1.CN.Ic1ccc2c(cnn2-c2ccncc2)c1
InChIInChI=1S/C25H23F2N5O.C13H16F2N2O.C12H8IN3.CH5N/c1-25(26,27)24(33)30-21-11-14-31(23(21)17-5-3-2-4-6-17)20-7-8-22-18(15-20)16-29-32(22)19-9-12-28-13-10-19;1-13(14,15)12(18)17-10-7-8-16-11(10)9-5-3-2-4-6-9;13-10-1-2-12-9(7-10)8-15-16(12)11-3-5-14-6-4-11;1-2/h2-10,12-13,15-16,21,23H,11,14H2,1H3,(H,30,33);2-6,10-11,16H,7-8H2,1H3,(H,17,18);1-8H;2H2,1H3/t21-,23+;10-,11+;;/m00../s1
InChIKeyKMDDORSNRNYVDW-XSNFXUHTSA-N
XLogP8.97
TPSA160.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.95
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine with MolForge

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Related Compounds

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CID 60150511
3,3-dimethyl-1,1-bis[4-pyrazol-1-yl-3-(trifluoromethyl)phenyl]-8-pyridin-3-yl-8-quinolin-3-yl-5a,9-dihydro-5H-imidazo[4,5-c]quinoline-1,3-diium-2-one
CID 89676382
(5S)-2-[3-[2-(1,1-difluoroethyl)pyridin-4-yl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122588773
2-[3-[2-(1,1-Difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122588776
(5S)-2-[3-[2-(trifluoromethyl)pyridin-4-yl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122588796
(5S)-2-[3-[2-(difluoromethyl)pyridin-4-yl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122588837
2-[3-[2-(Difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122588838
(5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]pyridin-4-yl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122588846
(5S)-2-[3-[3-(trifluoromethyl)pyridin-4-yl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122596111
(5S)-7-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)pyridin-4-yl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122596117
2-[5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methylamino]indazol-2-yl]-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 123791330
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide
CID 134338285

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine?
The IUPAC name of 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine (CID 165016353) is 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine.
What is the SMILES notation for 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine?
The canonical SMILES for 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine is CC(F)(F)C(=O)N[C@H]1CCN(c2ccc3c(cnn3-c3ccncc3)c2)[C@@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CCN[C@@H]1c1ccccc1.CN.Ic1ccc2c(cnn2-c2ccncc2)c1.
What is the InChIKey of 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine?
The InChIKey is KMDDORSNRNYVDW-XSNFXUHTSA-N. The full InChI is InChI=1S/C25H23F2N5O.C13H16F2N2O.C12H8IN3.CH5N/c1-25(26,27)24(33)30-21-11-14-31(23(21)17-5-3-2-4-6-17)20-7-8-22-18(15-20)16-29-32(22)19-9-12-28-13-10-19;1-13(14,15)12(18)17-10-7-8-16-11(10)9-5-3-2-4-6-9;13-10-1-2-12-9(7-10)8-15-16(12)11-3-5-14-6-4-11;1-2/h2-10,12-13,15-16,21,23H,11,14H2,1H3,(H,30,33);2-6,10-11,16H,7-8H2,1H3,(H,17,18);1-8H;2H2,1H3/t21-,23+;10-,11+;;/m00../s1.
What are the key properties of 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine?
2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine has a molecular weight of 1053.95 g/mol, XLogP of 8.97, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2R,3S)-2-phenyl-1-(1-pyridin-4-ylindazol-5-yl)pyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-pyridin-4-ylindazole;methanamine is sourced from PubChem (CID 165016353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).