(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

C17H18FN5O2 — CID 97461075

IUPAC(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H]2[C@H](CCN2c2ncc(F)cn2)O1
InChIInChI=1S/C17H18FN5O2/c18-12-9-21-17(22-10-12)23-5-3-14-13(23)6-15(25-14)16(24)20-8-11-2-1-4-19-7-11/h1-2,4,7,9-10,13-15H,3,5-6,8H2,(H,20,24)/t13-,14-,15-/m0/s1
InChIKeyMKYNPKXJESFUAF-KKUMJFAQSA-N
MW343.36 g/mol
LogP1.06
Rot. Bonds4

About (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (PubChem CID 97461075) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
PubChem CID97461075
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H]2[C@H](CCN2c2ncc(F)cn2)O1
InChIInChI=1S/C17H18FN5O2/c18-12-9-21-17(22-10-12)23-5-3-14-13(23)6-15(25-14)16(24)20-8-11-2-1-4-19-7-11/h1-2,4,7,9-10,13-15H,3,5-6,8H2,(H,20,24)/t13-,14-,15-/m0/s1
InChIKeyMKYNPKXJESFUAF-KKUMJFAQSA-N
XLogP1.06
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide with MolForge

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Related Compounds

(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023374
(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023054
(3aR,5S,7aR)-1-prop-2-enyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97415392
(3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155866693
(2S,3aR,7aR)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124782459
(2S,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366749
(3aS,5S,7aS)-N-(furan-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124781233
(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366745
(3aR,5R,7aR)-N-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380256
(2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155827416
(2S,3aS,7aR)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 98811084
N-(pyridin-3-ylmethyl)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidine-4-carboxamide
CID 133371811

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (CID 97461075) is (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@H]2[C@H](CCN2c2ncc(F)cn2)O1.
What is the InChIKey of (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The InChIKey is MKYNPKXJESFUAF-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H18FN5O2/c18-12-9-21-17(22-10-12)23-5-3-14-13(23)6-15(25-14)16(24)20-8-11-2-1-4-19-7-11/h1-2,4,7,9-10,13-15H,3,5-6,8H2,(H,20,24)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 97461075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).