(2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C29H30FN7O2 — CID 67526874

IUPAC(2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@@H]4C[C@@H](OCc5ccccc5)CN4)c3)cc2c2c1ncn2C
InChIInChI=1S/C29H30FN7O2/c1-31-28-25-26(37(2)16-34-25)21-12-23(35-27(21)36-28)18-8-9-22(30)19(10-18)13-33-29(38)24-11-20(14-32-24)39-15-17-6-4-3-5-7-17/h3-10,12,16,20,24,32H,11,13-15H2,1-2H3,(H,33,38)(H2,31,35,36)/t20-,24+/m1/s1
InChIKeyIXFWLXWFLRVNDL-YKSBVNFPSA-N
MW527.60 g/mol
LogP3.86
Rot. Bonds8

About (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 67526874) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID67526874
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Name(2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@@H]4C[C@@H](OCc5ccccc5)CN4)c3)cc2c2c1ncn2C
InChIInChI=1S/C29H30FN7O2/c1-31-28-25-26(37(2)16-34-25)21-12-23(35-27(21)36-28)18-8-9-22(30)19(10-18)13-33-29(38)24-11-20(14-32-24)39-15-17-6-4-3-5-7-17/h3-10,12,16,20,24,32H,11,13-15H2,1-2H3,(H,33,38)(H2,31,35,36)/t20-,24+/m1/s1
InChIKeyIXFWLXWFLRVNDL-YKSBVNFPSA-N
XLogP3.86
TPSA108.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 67526874) is (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide is CNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@@H]4C[C@@H](OCc5ccccc5)CN4)c3)cc2c2c1ncn2C.
What is the InChIKey of (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is IXFWLXWFLRVNDL-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-31-28-25-26(37(2)16-34-25)21-12-23(35-27(21)36-28)18-8-9-22(30)19(10-18)13-33-29(38)24-11-20(14-32-24)39-15-17-6-4-3-5-7-17/h3-10,12,16,20,24,32H,11,13-15H2,1-2H3,(H,33,38)(H2,31,35,36)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 67526874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).