N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C25H27F2N5O3 — CID 67956706

IUPACN-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N[C@@H]1C[C@@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C25H27F2N5O3/c1-12-21(25(34)32-19-9-16(8-18(19)27)31-13(2)33)23-24(30-12)22(28-11-29-23)17-7-15(26)5-6-20(17)35-10-14-3-4-14/h5-7,11,14,16,18-19,30H,3-4,8-10H2,1-2H3,(H,31,33)(H,32,34)/t16-,18-,19-/m1/s1
InChIKeyZNLWMROEUCSWPC-BHIYHBOVSA-N
MW483.52 g/mol
LogP3.60
Rot. Bonds7

About N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956706) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956706
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC NameN-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N[C@@H]1C[C@@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C25H27F2N5O3/c1-12-21(25(34)32-19-9-16(8-18(19)27)31-13(2)33)23-24(30-12)22(28-11-29-23)17-7-15(26)5-6-20(17)35-10-14-3-4-14/h5-7,11,14,16,18-19,30H,3-4,8-10H2,1-2H3,(H,31,33)(H,32,34)/t16-,18-,19-/m1/s1
InChIKeyZNLWMROEUCSWPC-BHIYHBOVSA-N
XLogP3.60
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

7-(cyclopropanecarbonylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146592200
7-(cyclopropanecarbonylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146592248
7-(cyclopropanecarbonylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146592274
7-[3-(cyclopentanecarbonylamino)propylamino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 57328467
(S)-2-(1-((9H-purin-6-yl)amino)propyl)-5-fluoro-3-(3-(2,2,2-trifluoroethoxy)phenyl)quinazolin-4(3H)-one
CID 86272387
US11787810, Example 8
CID 162358859
US11787810, Example 23
CID 162359108
US11787810, Example 16
CID 162359344
US11787810, Example 22
CID 162359404
7-(cyclopropanecarbonylamino)-2-[2-methoxy-4-[[4-(methylamino)-4-oxobutyl]amino]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146592281
US11787810, Example 21
CID 162359082
7-(cyclopropanecarbonylamino)-2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146634419

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956706) is N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N[C@@H]1C[C@@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)C1.
What is the InChIKey of N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ZNLWMROEUCSWPC-BHIYHBOVSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-12-21(25(34)32-19-9-16(8-18(19)27)31-13(2)33)23-24(30-12)22(28-11-29-23)17-7-15(26)5-6-20(17)35-10-14-3-4-14/h5-7,11,14,16,18-19,30H,3-4,8-10H2,1-2H3,(H,31,33)(H,32,34)/t16-,18-,19-/m1/s1.
What are the key properties of N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-4-acetamido-2-fluorocyclopentyl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).