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

C26H22F2N4O4 — CID 6481666

IUPAC4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)NC3CC3)cc2)cn1)N[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C26H22F2N4O4/c27-18-8-9-19(28)24-22(18)21-17(12-35-24)23(21)32-26(34)31-20-10-7-16(11-29-20)36-15-5-1-13(2-6-15)25(33)30-14-3-4-14/h1-2,5-11,14,17,21,23H,3-4,12H2,(H,30,33)(H2,29,31,32,34)/t17-,21-,23-/m1/s1
InChIKeyZQIGXNJXZYUGQI-ODOSVJCGSA-N
MW492.48 g/mol
LogP4.34
Rot. Bonds6

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

4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide (PubChem CID 6481666) has the molecular formula C26H22F2N4O4 and a molecular weight of 492.48 g/mol. Its IUPAC name is 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide
PubChem CID6481666
Molecular FormulaC26H22F2N4O4
Molecular Weight492.48 g/mol
Exact Mass492.16
IUPAC Name4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)NC3CC3)cc2)cn1)N[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C26H22F2N4O4/c27-18-8-9-19(28)24-22(18)21-17(12-35-24)23(21)32-26(34)31-20-10-7-16(11-29-20)36-15-5-1-13(2-6-15)25(33)30-14-3-4-14/h1-2,5-11,14,17,21,23H,3-4,12H2,(H,30,33)(H2,29,31,32,34)/t17-,21-,23-/m1/s1
InChIKeyZQIGXNJXZYUGQI-ODOSVJCGSA-N
XLogP4.34
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide (CID 6481666) is 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide is O=C(Nc1ccc(Oc2ccc(C(=O)NC3CC3)cc2)cn1)N[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21.
What is the InChIKey of 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide?
The InChIKey is ZQIGXNJXZYUGQI-ODOSVJCGSA-N. The full InChI is InChI=1S/C26H22F2N4O4/c27-18-8-9-19(28)24-22(18)21-17(12-35-24)23(21)32-26(34)31-20-10-7-16(11-29-20)36-15-5-1-13(2-6-15)25(33)30-14-3-4-14/h1-2,5-11,14,17,21,23H,3-4,12H2,(H,30,33)(H2,29,31,32,34)/t17-,21-,23-/m1/s1.
What are the key properties of 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide?
4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide has a molecular weight of 492.48 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-cyclopropylbenzamide is sourced from PubChem (CID 6481666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).