methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate

C21H29FN4O4 — CID 167500880

IUPACmethyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate
SMILESCCn1cc2c(N3CC[C@H](N(C)C(=O)OC(C)(C)C)C3)cc(F)c(C(=O)OC)c2n1
InChIInChI=1S/C21H29FN4O4/c1-7-26-12-14-16(10-15(22)17(18(14)23-26)19(27)29-6)25-9-8-13(11-25)24(5)20(28)30-21(2,3)4/h10,12-13H,7-9,11H2,1-6H3/t13-/m0/s1
InChIKeyYDEPSVAURWDHTF-ZDUSSCGKSA-N
MW420.49 g/mol
LogP3.43
Rot. Bonds4

About methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate

methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate (PubChem CID 167500880) has the molecular formula C21H29FN4O4 and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate
PubChem CID167500880
Molecular FormulaC21H29FN4O4
Molecular Weight420.49 g/mol
Exact Mass420.22
IUPAC Namemethyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate
SMILESCCn1cc2c(N3CC[C@H](N(C)C(=O)OC(C)(C)C)C3)cc(F)c(C(=O)OC)c2n1
InChIInChI=1S/C21H29FN4O4/c1-7-26-12-14-16(10-15(22)17(18(14)23-26)19(27)29-6)25-9-8-13(11-25)24(5)20(28)30-21(2,3)4/h10,12-13H,7-9,11H2,1-6H3/t13-/m0/s1
InChIKeyYDEPSVAURWDHTF-ZDUSSCGKSA-N
XLogP3.43
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-ethyl-4-[4-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoroindazole-7-carboxylate
CID 167501106
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
CID 67148314
tert-butyl N-[1-(4-amino-2-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 154070224
tert-butyl N-[(3R)-1-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinoxalin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 167500324
6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxylic acid
CID 175506304
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866973
tert-butyl N-[(3S)-1-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-3-methoxyquinoxalin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 167500671
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 103595911
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866556

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate?
The IUPAC name of methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate (CID 167500880) is methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate.
What is the SMILES notation for methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate?
The canonical SMILES for methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate is CCn1cc2c(N3CC[C@H](N(C)C(=O)OC(C)(C)C)C3)cc(F)c(C(=O)OC)c2n1.
What is the InChIKey of methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate?
The InChIKey is YDEPSVAURWDHTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H29FN4O4/c1-7-26-12-14-16(10-15(22)17(18(14)23-26)19(27)29-6)25-9-8-13(11-25)24(5)20(28)30-21(2,3)4/h10,12-13H,7-9,11H2,1-6H3/t13-/m0/s1.
What are the key properties of methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate?
methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate is sourced from PubChem (CID 167500880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).