trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide

C48H52F2N6O4 — CID 158148097

IUPACtrans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1[nH]c2ccncc2c1F.C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1[nH]c2ccncc2c1F
InChIInChI=1S/2C24H26FN3O2/c2*1-15(22(29)10-9-21-23(25)19-14-26-12-11-20(19)28-21)27-24(30)18-8-7-17(13-18)16-5-3-2-4-6-16/h2*2-6,11-12,14-15,17-18,28H,7-10,13H2,1H3,(H,27,30)/t2*15-,17+,18+/m00/s1
InChIKeyFUTMFKWXQFBOCJ-KICZARFRSA-N
MW814.98 g/mol
LogP8.58
Rot. Bonds14

About trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide

trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide (PubChem CID 158148097) has the molecular formula C48H52F2N6O4 and a molecular weight of 814.98 g/mol. Its IUPAC name is trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
PubChem CID158148097
Molecular FormulaC48H52F2N6O4
Molecular Weight814.98 g/mol
Exact Mass814.40
IUPAC Nametrans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1[nH]c2ccncc2c1F.C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1[nH]c2ccncc2c1F
InChIInChI=1S/2C24H26FN3O2/c2*1-15(22(29)10-9-21-23(25)19-14-26-12-11-20(19)28-21)27-24(30)18-8-7-17(13-18)16-5-3-2-4-6-16/h2*2-6,11-12,14-15,17-18,28H,7-10,13H2,1H3,(H,27,30)/t2*15-,17+,18+/m00/s1
InChIKeyFUTMFKWXQFBOCJ-KICZARFRSA-N
XLogP8.58
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.98
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide (CID 158148097) is trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide is C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1[nH]c2ccncc2c1F.C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1[nH]c2ccncc2c1F.
What is the InChIKey of trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?
The InChIKey is FUTMFKWXQFBOCJ-KICZARFRSA-N. The full InChI is InChI=1S/2C24H26FN3O2/c2*1-15(22(29)10-9-21-23(25)19-14-26-12-11-20(19)28-21)27-24(30)18-8-7-17(13-18)16-5-3-2-4-6-16/h2*2-6,11-12,14-15,17-18,28H,7-10,13H2,1H3,(H,27,30)/t2*15-,17+,18+/m00/s1.
What are the key properties of trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?
trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide has a molecular weight of 814.98 g/mol, XLogP of 8.58, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 158148097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).