4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid

C19H19FN4O3 — CID 75410554

IUPAC4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ncccc4[nH]3)C2)cc1
InChIInChI=1S/C19H19FN4O3/c20-14-9-24(8-12-3-5-13(6-4-12)19(25)26)10-16(14)27-11-17-22-15-2-1-7-21-18(15)23-17/h1-7,14,16H,8-11H2,(H,25,26)(H,21,22,23)/t14-,16+/m1/s1
InChIKeyVVKCKHPQPJRUFV-ZBFHGGJFSA-N
MW370.38 g/mol
LogP2.40
Rot. Bonds6

About 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid

4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 75410554) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID75410554
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ncccc4[nH]3)C2)cc1
InChIInChI=1S/C19H19FN4O3/c20-14-9-24(8-12-3-5-13(6-4-12)19(25)26)10-16(14)27-11-17-22-15-2-1-7-21-18(15)23-17/h1-7,14,16H,8-11H2,(H,25,26)(H,21,22,23)/t14-,16+/m1/s1
InChIKeyVVKCKHPQPJRUFV-ZBFHGGJFSA-N
XLogP2.40
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59175469
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CID 117728626
CID 117728626
CID 2999528
CID 2999528
CID 44528980
CID 44528980
CID 46885313
CID 46885313
CID 76325463
CID 76325463
CID 118723475
CID 118723475
CID 164619178
CID 164619178
CID 164619389
CID 164619389
CID 16027762
CID 16027762
CID 9863630
CID 9863630

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid (CID 75410554) is 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ncccc4[nH]3)C2)cc1.
What is the InChIKey of 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is VVKCKHPQPJRUFV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H19FN4O3/c20-14-9-24(8-12-3-5-13(6-4-12)19(25)26)10-16(14)27-11-17-22-15-2-1-7-21-18(15)23-17/h1-7,14,16H,8-11H2,(H,25,26)(H,21,22,23)/t14-,16+/m1/s1.
What are the key properties of 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 370.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 75410554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).