(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C18H20FN5O2 — CID 97461449

IUPAC(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1
InChIInChI=1S/C18H20FN5O2/c19-13-10-22-18(23-11-13)24-7-5-15-14(24)3-4-16(26-15)17(25)21-9-12-2-1-6-20-8-12/h1-2,6,8,10-11,14-16H,3-5,7,9H2,(H,21,25)/t14-,15-,16+/m1/s1
InChIKeyYVWZSQCBVJKFAK-OAGGEKHMSA-N
MW357.39 g/mol
LogP1.45
Rot. Bonds4

About (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461449) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461449
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1
InChIInChI=1S/C18H20FN5O2/c19-13-10-22-18(23-11-13)24-7-5-15-14(24)3-4-16(26-15)17(25)21-9-12-2-1-6-20-8-12/h1-2,6,8,10-11,14-16H,3-5,7,9H2,(H,21,25)/t14-,15-,16+/m1/s1
InChIKeyYVWZSQCBVJKFAK-OAGGEKHMSA-N
XLogP1.45
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-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)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461449) is (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCc1cccnc1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.
What is the InChIKey of (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is YVWZSQCBVJKFAK-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-13-10-22-18(23-11-13)24-7-5-15-14(24)3-4-16(26-15)17(25)21-9-12-2-1-6-20-8-12/h1-2,6,8,10-11,14-16H,3-5,7,9H2,(H,21,25)/t14-,15-,16+/m1/s1.
What are the key properties of (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).