N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide

C23H21FN4O3 — CID 11913347

IUPACN-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(F)c2)n1)c1ccccc1
InChIInChI=1S/C23H21FN4O3/c24-16-8-4-7-15(11-16)17-9-10-25-23(27-17)28-19-13-31-20-18(12-30-21(19)20)26-22(29)14-5-2-1-3-6-14/h1-11,18-21H,12-13H2,(H,26,29)(H,25,27,28)/t18-,19-,20+,21+/m0/s1
InChIKeyNGCMSFIZKPAQKW-UWHLTILDSA-N
MW420.44 g/mol
LogP2.66
Rot. Bonds5

About N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide

N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide (PubChem CID 11913347) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
PubChem CID11913347
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC NameN-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(F)c2)n1)c1ccccc1
InChIInChI=1S/C23H21FN4O3/c24-16-8-4-7-15(11-16)17-9-10-25-23(27-17)28-19-13-31-20-18(12-30-21(19)20)26-22(29)14-5-2-1-3-6-14/h1-11,18-21H,12-13H2,(H,26,29)(H,25,27,28)/t18-,19-,20+,21+/m0/s1
InChIKeyNGCMSFIZKPAQKW-UWHLTILDSA-N
XLogP2.66
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide (CID 11913347) is N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(F)c2)n1)c1ccccc1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
The InChIKey is NGCMSFIZKPAQKW-UWHLTILDSA-N. The full InChI is InChI=1S/C23H21FN4O3/c24-16-8-4-7-15(11-16)17-9-10-25-23(27-17)28-19-13-31-20-18(12-30-21(19)20)26-22(29)14-5-2-1-3-6-14/h1-11,18-21H,12-13H2,(H,26,29)(H,25,27,28)/t18-,19-,20+,21+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide has a molecular weight of 420.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide is sourced from PubChem (CID 11913347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).