4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

C22H24F3N5O3 — CID 158724991

IUPAC4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCc1ccc(F)c([C@@H](CO)NC(=O)C2=NCc3ncnc(N[C@@H]4C[C@@H](C(F)F)C[C@H]4O)c32)c1
InChIInChI=1S/C22H24F3N5O3/c1-10-2-3-13(23)12(4-10)16(8-31)30-22(33)19-18-15(7-26-19)27-9-28-21(18)29-14-5-11(20(24)25)6-17(14)32/h2-4,9,11,14,16-17,20,31-32H,5-8H2,1H3,(H,30,33)(H,27,28,29)/t11-,14-,16-,17-/m1/s1
InChIKeyJLVOITSMVBIZFA-MDNXKNQGSA-N
MW463.46 g/mol
LogP1.89
Rot. Bonds7

About 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (PubChem CID 158724991) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
PubChem CID158724991
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCc1ccc(F)c([C@@H](CO)NC(=O)C2=NCc3ncnc(N[C@@H]4C[C@@H](C(F)F)C[C@H]4O)c32)c1
InChIInChI=1S/C22H24F3N5O3/c1-10-2-3-13(23)12(4-10)16(8-31)30-22(33)19-18-15(7-26-19)27-9-28-21(18)29-14-5-11(20(24)25)6-17(14)32/h2-4,9,11,14,16-17,20,31-32H,5-8H2,1H3,(H,30,33)(H,27,28,29)/t11-,14-,16-,17-/m1/s1
InChIKeyJLVOITSMVBIZFA-MDNXKNQGSA-N
XLogP1.89
TPSA119.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666958
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 159301847
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3R)-3-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 158432507
tert-butyl N-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
CID 69109171
N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 161269196
N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 160712370
[2-cyclobutyl-1-(2-fluoro-5-methylphenyl)ethyl]hydrazine
CID 105309984
N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 158917880
N-(2-amino-1-cyclopropylethyl)-2-fluoro-5-methylbenzamide
CID 65188786
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 103919965
N-(1-cyclopropylpropan-2-yl)-2-fluoro-4-methylbenzamide
CID 79796022
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propan-1-ol;hydrochloride
CID 171204045

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (CID 158724991) is 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is Cc1ccc(F)c([C@@H](CO)NC(=O)C2=NCc3ncnc(N[C@@H]4C[C@@H](C(F)F)C[C@H]4O)c32)c1.
What is the InChIKey of 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The InChIKey is JLVOITSMVBIZFA-MDNXKNQGSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-10-2-3-13(23)12(4-10)16(8-31)30-22(33)19-18-15(7-26-19)27-9-28-21(18)29-14-5-11(20(24)25)6-17(14)32/h2-4,9,11,14,16-17,20,31-32H,5-8H2,1H3,(H,30,33)(H,27,28,29)/t11-,14-,16-,17-/m1/s1.
What are the key properties of 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 158724991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).