(2S)-N-[[3-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]pyrrolidine-2-carboxamide

C22H24FN7O — CID 67525548

IUPAC(2S)-N-[[3-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]pyrrolidine-2-carboxamide
SMILESCNc1nc2[nH]c(-c3cc(F)cc(CNC(=O)[C@@H]4CCCN4)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H24FN7O/c1-24-21-18-19(30(2)11-27-18)15-9-17(28-20(15)29-21)13-6-12(7-14(23)8-13)10-26-22(31)16-4-3-5-25-16/h6-9,11,16,25H,3-5,10H2,1-2H3,(H,26,31)(H2,24,28,29)/t16-/m0/s1
InChIKeyQWIVWTDHAGZNLW-INIZCTEOSA-N
MW421.48 g/mol
LogP2.67
Rot. Bonds5

About (2S)-N-[[3-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]pyrrolidine-2-carboxamide

(2S)-N-[[3-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]pyrrolidine-2-carboxamide (PubChem CID 67525548) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S)-N-[[3-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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-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]pyrrolidine-2-carboxamide
PubChem CID67525548
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name(2S)-N-[[3-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]pyrrolidine-2-carboxamide
SMILESCNc1nc2[nH]c(-c3cc(F)cc(CNC(=O)[C@@H]4CCCN4)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H24FN7O/c1-24-21-18-19(30(2)11-27-18)15-9-17(28-20(15)29-21)13-6-12(7-14(23)8-13)10-26-22(31)16-4-3-5-25-16/h6-9,11,16,25H,3-5,10H2,1-2H3,(H,26,31)(H2,24,28,29)/t16-/m0/s1
InChIKeyQWIVWTDHAGZNLW-INIZCTEOSA-N
XLogP2.67
TPSA99.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[3-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]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-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]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-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]pyrrolidine-2-carboxamide (CID 67525548) is (2S)-N-[[3-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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-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]pyrrolidine-2-carboxamide is CNc1nc2[nH]c(-c3cc(F)cc(CNC(=O)[C@@H]4CCCN4)c3)cc2c2c1ncn2C.
What is the InChIKey of (2S)-N-[[3-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]pyrrolidine-2-carboxamide?
The InChIKey is QWIVWTDHAGZNLW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-24-21-18-19(30(2)11-27-18)15-9-17(28-20(15)29-21)13-6-12(7-14(23)8-13)10-26-22(31)16-4-3-5-25-16/h6-9,11,16,25H,3-5,10H2,1-2H3,(H,26,31)(H2,24,28,29)/t16-/m0/s1.
What are the key properties of (2S)-N-[[3-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]pyrrolidine-2-carboxamide?
(2S)-N-[[3-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]pyrrolidine-2-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67525548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).