tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H29FN6O3 — CID 68555150

IUPACtert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H29FN6O3/c1-18-22(16-32-26(33-18)24-7-5-6-12-31-24)27(37)34-36-17-23(21-15-20(30)8-9-25(21)36)19-10-13-35(14-11-19)28(38)39-29(2,3)4/h5-10,12,15-17H,11,13-14H2,1-4H3,(H,34,37)
InChIKeyMWORWGGQUAPOAS-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68555150) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68555150
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Nametert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H29FN6O3/c1-18-22(16-32-26(33-18)24-7-5-6-12-31-24)27(37)34-36-17-23(21-15-20(30)8-9-25(21)36)19-10-13-35(14-11-19)28(38)39-29(2,3)4/h5-10,12,15-17H,11,13-14H2,1-4H3,(H,34,37)
InChIKeyMWORWGGQUAPOAS-UHFFFAOYSA-N
XLogP5.35
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[5-fluoro-3-(3-hydroxy-3-methylbutyl)indol-1-yl]-4-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 59200027
N-(3-ethyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 59199955
[2-pyridin-2-yl-4-(trifluoromethyl)pyrimidin-5-yl] N-(5-fluoro-3-methylindol-1-yl)carbamate
CID 71134324
5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid
CID 86639366
N-[5-fluoro-3-(2-hydroxy-2-methylpropyl)indol-1-yl]-2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 25099693
tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68877796
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-thieno[2,3-b]pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139630002
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68555150) is tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2cc(F)ccc21.
What is the InChIKey of tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MWORWGGQUAPOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-18-22(16-32-26(33-18)24-7-5-6-12-31-24)27(37)34-36-17-23(21-15-20(30)8-9-25(21)36)19-10-13-35(14-11-19)28(38)39-29(2,3)4/h5-10,12,15-17H,11,13-14H2,1-4H3,(H,34,37).
What are the key properties of tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-1-[(4-methyl-2-pyridin-2-ylpyrimidine-5-carbonyl)amino]indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68555150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).