N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide

C20H23FN6O — CID 46838047

IUPACN-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide
SMILESCCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12
InChIInChI=1S/C20H23FN6O/c1-2-13-9-23-17-16(13)18(26-12-25-17)27-8-7-20(22,11-27)10-24-19(28)14-3-5-15(21)6-4-14/h3-6,9,12H,2,7-8,10-11,22H2,1H3,(H,24,28)(H,23,25,26)/t20-/m0/s1
InChIKeyMACTYDWFDZZTGD-FQEVSTJZSA-N
MW382.44 g/mol
LogP2.00
Rot. Bonds5

About N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide

N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide (PubChem CID 46838047) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide
PubChem CID46838047
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC NameN-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide
SMILESCCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12
InChIInChI=1S/C20H23FN6O/c1-2-13-9-23-17-16(13)18(26-12-25-17)27-8-7-20(22,11-27)10-24-19(28)14-3-5-15(21)6-4-14/h3-6,9,12H,2,7-8,10-11,22H2,1H3,(H,24,28)(H,23,25,26)/t20-/m0/s1
InChIKeyMACTYDWFDZZTGD-FQEVSTJZSA-N
XLogP2.00
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide (CID 46838047) is N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide is CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide?
The InChIKey is MACTYDWFDZZTGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-2-13-9-23-17-16(13)18(26-12-25-17)27-8-7-20(22,11-27)10-24-19(28)14-3-5-15(21)6-4-14/h3-6,9,12H,2,7-8,10-11,22H2,1H3,(H,24,28)(H,23,25,26)/t20-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide?
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide has a molecular weight of 382.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 46838047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).