[(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate

C39H51ClFN7O4 — CID 175831594

IUPAC[(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1nnc(Cl)nc1N1CCC(CN2CCC3(CCC([C@H](OC(N)=O)c4ccccc4)CC3)CC2)C1)C(C)C
InChIInChI=1S/C39H51ClFN7O4/c1-25(2)48(26(3)4)36(49)31-22-30(41)10-11-32(31)51-35-34(43-37(40)45-44-35)47-19-14-27(24-47)23-46-20-17-39(18-21-46)15-12-29(13-16-39)33(52-38(42)50)28-8-6-5-7-9-28/h5-11,22,25-27,29,33H,12-21,23-24H2,1-4H3,(H2,42,50)/t27?,33-/m1/s1
InChIKeyQWTCQHIXPZNQNU-WUWQCRANSA-N
MW736.33 g/mol
LogP7.65
Rot. Bonds11

About [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate

[(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate (PubChem CID 175831594) has the molecular formula C39H51ClFN7O4 and a molecular weight of 736.33 g/mol. Its IUPAC name is [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate.

Molecular Properties

Compound Name[(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate
PubChem CID175831594
Molecular FormulaC39H51ClFN7O4
Molecular Weight736.33 g/mol
Exact Mass735.37
IUPAC Name[(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1nnc(Cl)nc1N1CCC(CN2CCC3(CCC([C@H](OC(N)=O)c4ccccc4)CC3)CC2)C1)C(C)C
InChIInChI=1S/C39H51ClFN7O4/c1-25(2)48(26(3)4)36(49)31-22-30(41)10-11-32(31)51-35-34(43-37(40)45-44-35)47-19-14-27(24-47)23-46-20-17-39(18-21-46)15-12-29(13-16-39)33(52-38(42)50)28-8-6-5-7-9-28/h5-11,22,25-27,29,33H,12-21,23-24H2,1-4H3,(H2,42,50)/t27?,33-/m1/s1
InChIKeyQWTCQHIXPZNQNU-WUWQCRANSA-N
XLogP7.65
TPSA127.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.33
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate with MolForge

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Related Compounds

2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166150509
5-fluoro-2-[4-[3-[(9-oxo-3-azaspiro[5.5]undecan-3-yl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 167204960
5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
CID 171059717
5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 167205795
5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide
CID 167204946
2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 167204866
2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 176923246
5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
CID 166150833
2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 171059671
2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166150720
2-[4-[(3S)-3-[[7-(4-aminophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166150927
[(3S)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl carbamate
CID 175525068

Frequently Asked Questions

What is the IUPAC name of [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate?
The IUPAC name of [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate (CID 175831594) is [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate.
What is the SMILES notation for [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate?
The canonical SMILES for [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate is CC(C)N(C(=O)c1cc(F)ccc1Oc1nnc(Cl)nc1N1CCC(CN2CCC3(CCC([C@H](OC(N)=O)c4ccccc4)CC3)CC2)C1)C(C)C.
What is the InChIKey of [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate?
The InChIKey is QWTCQHIXPZNQNU-WUWQCRANSA-N. The full InChI is InChI=1S/C39H51ClFN7O4/c1-25(2)48(26(3)4)36(49)31-22-30(41)10-11-32(31)51-35-34(43-37(40)45-44-35)47-19-14-27(24-47)23-46-20-17-39(18-21-46)15-12-29(13-16-39)33(52-38(42)50)28-8-6-5-7-9-28/h5-11,22,25-27,29,33H,12-21,23-24H2,1-4H3,(H2,42,50)/t27?,33-/m1/s1.
What are the key properties of [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate?
[(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate has a molecular weight of 736.33 g/mol, XLogP of 7.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[3-[[1-[3-chloro-6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-phenylmethyl] carbamate is sourced from PubChem (CID 175831594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).