5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide

C22H17F2N5O4 — CID 6481664

IUPAC5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide
SMILESNC(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cn1
InChIInChI=1S/C22H17F2N5O4/c23-13-3-4-14(24)20-18(13)17-12(9-32-20)19(17)29-22(31)28-16-6-2-11(8-27-16)33-10-1-5-15(21(25)30)26-7-10/h1-8,12,17,19H,9H2,(H2,25,30)(H2,27,28,29,31)/t12-,17-,19-/m1/s1
InChIKeyKJMLESCAVJARPJ-QHLBDZCJSA-N
MW453.41 g/mol
LogP2.94
Rot. Bonds5

About 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide

5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide (PubChem CID 6481664) has the molecular formula C22H17F2N5O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide
PubChem CID6481664
Molecular FormulaC22H17F2N5O4
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Name5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide
SMILESNC(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cn1
InChIInChI=1S/C22H17F2N5O4/c23-13-3-4-14(24)20-18(13)17-12(9-32-20)19(17)29-22(31)28-16-6-2-11(8-27-16)33-10-1-5-15(21(25)30)26-7-10/h1-8,12,17,19H,9H2,(H2,25,30)(H2,27,28,29,31)/t12-,17-,19-/m1/s1
InChIKeyKJMLESCAVJARPJ-QHLBDZCJSA-N
XLogP2.94
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide?
The IUPAC name of 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide (CID 6481664) is 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide?
The canonical SMILES for 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide is NC(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cn1.
What is the InChIKey of 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide?
The InChIKey is KJMLESCAVJARPJ-QHLBDZCJSA-N. The full InChI is InChI=1S/C22H17F2N5O4/c23-13-3-4-14(24)20-18(13)17-12(9-32-20)19(17)29-22(31)28-16-6-2-11(8-27-16)33-10-1-5-15(21(25)30)26-7-10/h1-8,12,17,19H,9H2,(H2,25,30)(H2,27,28,29,31)/t12-,17-,19-/m1/s1.
What are the key properties of 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide?
5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide has a molecular weight of 453.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 6481664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).