(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide

C25H29F3N4O5 — CID 58751870

IUPAC(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccncc2C1)C1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C25H29F3N4O5/c1-15(16-7-10-31(11-8-16)19-4-2-3-5-20(19)37-25(26,27)28)30-23(35)21(33)22(34)24(36)32-13-17-6-9-29-12-18(17)14-32/h2-6,9,12,15-16,21-22,33-34H,7-8,10-11,13-14H2,1H3,(H,30,35)/t15-,21-,22-/m1/s1
InChIKeyASAITCRHQAOTME-UJUVCNOISA-N
MW522.52 g/mol
LogP1.97
Rot. Bonds7

About (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide

(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide (PubChem CID 58751870) has the molecular formula C25H29F3N4O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide
PubChem CID58751870
Molecular FormulaC25H29F3N4O5
Molecular Weight522.52 g/mol
Exact Mass522.21
IUPAC Name(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccncc2C1)C1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C25H29F3N4O5/c1-15(16-7-10-31(11-8-16)19-4-2-3-5-20(19)37-25(26,27)28)30-23(35)21(33)22(34)24(36)32-13-17-6-9-29-12-18(17)14-32/h2-6,9,12,15-16,21-22,33-34H,7-8,10-11,13-14H2,1H3,(H,30,35)/t15-,21-,22-/m1/s1
InChIKeyASAITCRHQAOTME-UJUVCNOISA-N
XLogP1.97
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide?
The IUPAC name of (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide (CID 58751870) is (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide is C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccncc2C1)C1CCN(c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide?
The InChIKey is ASAITCRHQAOTME-UJUVCNOISA-N. The full InChI is InChI=1S/C25H29F3N4O5/c1-15(16-7-10-31(11-8-16)19-4-2-3-5-20(19)37-25(26,27)28)30-23(35)21(33)22(34)24(36)32-13-17-6-9-29-12-18(17)14-32/h2-6,9,12,15-16,21-22,33-34H,7-8,10-11,13-14H2,1H3,(H,30,35)/t15-,21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide?
(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide has a molecular weight of 522.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide is sourced from PubChem (CID 58751870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).