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

C20H20ClF3N6O — CID 69163096

IUPACN-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4cccc(C(F)(F)F)c4Cl)C3)c12
InChIInChI=1S/C20H20ClF3N6O/c1-11-7-26-16-14(11)17(29-10-28-16)30-6-5-19(25,9-30)8-27-18(31)12-3-2-4-13(15(12)21)20(22,23)24/h2-4,7,10H,5-6,8-9,25H2,1H3,(H,27,31)(H,26,28,29)/t19-/m0/s1
InChIKeyJGIDELSLYHDLJL-IBGZPJMESA-N
MW452.87 g/mol
LogP3.28
Rot. Bonds4

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

N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide (PubChem CID 69163096) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide
PubChem CID69163096
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC NameN-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4cccc(C(F)(F)F)c4Cl)C3)c12
InChIInChI=1S/C20H20ClF3N6O/c1-11-7-26-16-14(11)17(29-10-28-16)30-6-5-19(25,9-30)8-27-18(31)12-3-2-4-13(15(12)21)20(22,23)24/h2-4,7,10H,5-6,8-9,25H2,1H3,(H,27,31)(H,26,28,29)/t19-/m0/s1
InChIKeyJGIDELSLYHDLJL-IBGZPJMESA-N
XLogP3.28
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

PF-Akt400
CID 25061501
(S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-2,4-difluorobenzamide
CID 46838190
2-amino-5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
CID 153307444
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 52942736
[(3S)-3-[[(2,4-difluorobenzoyl)amino]methyl]-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]azanium
CID 72200212
N-((4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)methyl)-4-chlorobenzamide
CID 45141621
n-((3-Amino-1-(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)benzamide
CID 46837903
(S)-N-((3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-fluorobenzamide
CID 46837907
(S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-fluorobenzamide
CID 46837908
(S)-N-((3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-fluorobenzamide
CID 46838046
(S)-N-((3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-fluorobenzamide
CID 46838047
(S)-N-((3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-chlorobenzamide
CID 46838048

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide (CID 69163096) is N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide is Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4cccc(C(F)(F)F)c4Cl)C3)c12.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is JGIDELSLYHDLJL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-11-7-26-16-14(11)17(29-10-28-16)30-6-5-19(25,9-30)8-27-18(31)12-3-2-4-13(15(12)21)20(22,23)24/h2-4,7,10H,5-6,8-9,25H2,1H3,(H,27,31)(H,26,28,29)/t19-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide?
N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 452.87 g/mol, XLogP of 3.28, 4 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-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69163096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).