tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate

C29H31F2N7O2 — CID 167483331

IUPACtert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)cc3nn21
InChIInChI=1S/C29H31F2N7O2/c1-17-14-36(25-8-6-19(12-32)38-27(25)22(30)13-33-38)16-26-21-7-5-18(11-24(21)34-37(17)26)20-9-10-35(15-23(20)31)28(39)40-29(2,3)4/h5-8,11,13,17,20,23H,9-10,14-16H2,1-4H3/t17-,20+,23+/m1/s1
InChIKeyGDKNFKFIOSHMLB-MONBJTKQSA-N
MW547.61 g/mol
LogP5.34
Rot. Bonds2

About tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 167483331) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID167483331
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Nametert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)cc3nn21
InChIInChI=1S/C29H31F2N7O2/c1-17-14-36(25-8-6-19(12-32)38-27(25)22(30)13-33-38)16-26-21-7-5-18(11-24(21)34-37(17)26)20-9-10-35(15-23(20)31)28(39)40-29(2,3)4/h5-8,11,13,17,20,23H,9-10,14-16H2,1-4H3/t17-,20+,23+/m1/s1
InChIKeyGDKNFKFIOSHMLB-MONBJTKQSA-N
XLogP5.34
TPSA91.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

2-[4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]piperidin-1-yl]acetamide
CID 167483358
3-fluoro-4-[(4R)-9-fluoro-4-methyl-8-piperidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 167483379
4-[(6R,12S)-4-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-6-methyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-2,2,3-trimethylbutanoic acid
CID 171830199
4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830108
4-[(6R,12S)-6,12-dimethyl-11-(oxolan-3-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830180
4-[(6R,12S)-6,12-dimethyl-11-(1H-pyrazol-4-ylmethyl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830093
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 156506347

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate (CID 167483331) is tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate is C[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)cc3nn21.
What is the InChIKey of tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is GDKNFKFIOSHMLB-MONBJTKQSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-17-14-36(25-8-6-19(12-32)38-27(25)22(30)13-33-38)16-26-21-7-5-18(11-24(21)34-37(17)26)20-9-10-35(15-23(20)31)28(39)40-29(2,3)4/h5-8,11,13,17,20,23H,9-10,14-16H2,1-4H3/t17-,20+,23+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 167483331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).