(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C19H24F2N2O2 — CID 97461412

IUPAC(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)c(F)c2)O1
InChIInChI=1S/C19H24F2N2O2/c20-14-4-3-13(9-15(14)21)11-23-8-7-17-16(23)5-6-18(25-17)19(24)22-10-12-1-2-12/h3-4,9,12,16-18H,1-2,5-8,10-11H2,(H,22,24)/t16-,17-,18+/m1/s1
InChIKeySSPVCRQENPWKNQ-KURKYZTESA-N
MW350.41 g/mol
LogP2.61
Rot. Bonds5

About (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461412) has the molecular formula C19H24F2N2O2 and a molecular weight of 350.41 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461412
Molecular FormulaC19H24F2N2O2
Molecular Weight350.41 g/mol
Exact Mass350.18
IUPAC Name(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)c(F)c2)O1
InChIInChI=1S/C19H24F2N2O2/c20-14-4-3-13(9-15(14)21)11-23-8-7-17-16(23)5-6-18(25-17)19(24)22-10-12-1-2-12/h3-4,9,12,16-18H,1-2,5-8,10-11H2,(H,22,24)/t16-,17-,18+/m1/s1
InChIKeySSPVCRQENPWKNQ-KURKYZTESA-N
XLogP2.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461412) is (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)c(F)c2)O1.
What is the InChIKey of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is SSPVCRQENPWKNQ-KURKYZTESA-N. The full InChI is InChI=1S/C19H24F2N2O2/c20-14-4-3-13(9-15(14)21)11-23-8-7-17-16(23)5-6-18(25-17)19(24)22-10-12-1-2-12/h3-4,9,12,16-18H,1-2,5-8,10-11H2,(H,22,24)/t16-,17-,18+/m1/s1.
What are the key properties of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 350.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).