(2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine

C22H31F2N3O — CID 90127842

IUPAC(2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CC3CCN(CC4CC4)CC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H31F2N3O/c23-17-3-4-20(24)19(7-17)22-21(25)8-18(13-28-22)27-11-15-5-6-26(9-14-1-2-14)10-16(15)12-27/h3-4,7,14-16,18,21-22H,1-2,5-6,8-13,25H2/t15?,16?,18-,21+,22-/m1/s1
InChIKeyNZKZWPATONTXNL-VELILVSXSA-N
MW391.51 g/mol
LogP2.79
Rot. Bonds4

About (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine

(2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 90127842) has the molecular formula C22H31F2N3O and a molecular weight of 391.51 g/mol. Its IUPAC name is (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID90127842
Molecular FormulaC22H31F2N3O
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CC3CCN(CC4CC4)CC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H31F2N3O/c23-17-3-4-20(24)19(7-17)22-21(25)8-18(13-28-22)27-11-15-5-6-26(9-14-1-2-14)10-16(15)12-27/h3-4,7,14-16,18,21-22H,1-2,5-6,8-13,25H2/t15?,16?,18-,21+,22-/m1/s1
InChIKeyNZKZWPATONTXNL-VELILVSXSA-N
XLogP2.79
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine (CID 90127842) is (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine is N[C@H]1C[C@@H](N2CC3CCN(CC4CC4)CC3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is NZKZWPATONTXNL-VELILVSXSA-N. The full InChI is InChI=1S/C22H31F2N3O/c23-17-3-4-20(24)19(7-17)22-21(25)8-18(13-28-22)27-11-15-5-6-26(9-14-1-2-14)10-16(15)12-27/h3-4,7,14-16,18,21-22H,1-2,5-6,8-13,25H2/t15?,16?,18-,21+,22-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 391.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 90127842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).