N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine

C27H31FN10O — CID 156836009

IUPACN-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(-c2ccc(CN(C)CCF)n2C)nn31
InChIInChI=1S/C27H31FN10O/c1-17-8-12-39-27-20(15-31-37(27)4)26-29-10-7-23(33-26)32-24-13-22-19(14-30-24)25(34-38(17)22)21-6-5-18(36(21)3)16-35(2)11-9-28/h5-7,10,13-15,17H,8-9,11-12,16H2,1-4H3,(H,29,30,32,33)/t17-/m0/s1
InChIKeyGKXNADDBBUDCDG-KRWDZBQOSA-N
MW530.61 g/mol
LogP4.12
Rot. Bonds5

About N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine

N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine (PubChem CID 156836009) has the molecular formula C27H31FN10O and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine
PubChem CID156836009
Molecular FormulaC27H31FN10O
Molecular Weight530.61 g/mol
Exact Mass530.27
IUPAC NameN-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine
SMILESC[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(-c2ccc(CN(C)CCF)n2C)nn31
InChIInChI=1S/C27H31FN10O/c1-17-8-12-39-27-20(15-31-37(27)4)26-29-10-7-23(33-26)32-24-13-22-19(14-30-24)25(34-38(17)22)21-6-5-18(36(21)3)16-35(2)11-9-28/h5-7,10,13-15,17H,8-9,11-12,16H2,1-4H3,(H,29,30,32,33)/t17-/m0/s1
InChIKeyGKXNADDBBUDCDG-KRWDZBQOSA-N
XLogP4.12
TPSA103.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Analyze N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Utatrectinib
CID 25115967
N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-3-(3-propan-2-yloxy-1H-pyrazol-5-yl)imidazo[4,5-b]pyridin-5-amine
CID 59627005
N-[(1-Methyl-1h-Pyrazol-4-Yl)methyl]-5-{[(1s,2s)-2-(Pyridin-2-Yl)cyclopropyl]methoxy}pyrazolo[1,5-A]pyrimidin-7-Amine
CID 76903477
6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-pyrrolidin-3-ylpyridin-2-amine
CID 134284285
Idrx-42
CID 155587867
US10399985, Example 46
CID 122693994
N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 155587470
6-(7-Methoxyimidazo[1,2-a]pyridin-3-yl)-N-[[4-(2-methyl-2H-1,2,3-triazol-4-yl)phenyl]methyl]-4-pyrimidinamine
CID 155587672
6-[7-[(1-methylazetidin-3-yl)methoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 155587755
6-(7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 155587884
N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(oxolan-3-yloxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 157374160
6-[7-[2-[(3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]ethoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 159421709

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine?
The IUPAC name of N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine (CID 156836009) is N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine.
What is the SMILES notation for N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine?
The canonical SMILES for N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine is C[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(-c2ccc(CN(C)CCF)n2C)nn31.
What is the InChIKey of N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine?
The InChIKey is GKXNADDBBUDCDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31FN10O/c1-17-8-12-39-27-20(15-31-37(27)4)26-29-10-7-23(33-26)32-24-13-22-19(14-30-24)25(34-38(17)22)21-6-5-18(36(21)3)16-35(2)11-9-28/h5-7,10,13-15,17H,8-9,11-12,16H2,1-4H3,(H,29,30,32,33)/t17-/m0/s1.
What are the key properties of N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine?
N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine has a molecular weight of 530.61 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-2-fluoro-N-methylethanamine is sourced from PubChem (CID 156836009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).