8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide

C34H32FN7O5 — CID 170159128

IUPAC8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide
SMILESCOc1ccc(CN2CCOc3c(Nc4cccc(-c5ccc(C6OCCO6)cn5)c4)nn4c(C(=O)N[C@@H]5C[C@@H]5F)cnc4c32)cc1
InChIInChI=1S/C34H32FN7O5/c1-44-24-8-5-20(6-9-24)19-41-11-12-45-30-29(41)32-37-18-28(33(43)39-27-16-25(27)35)42(32)40-31(30)38-23-4-2-3-21(15-23)26-10-7-22(17-36-26)34-46-13-14-47-34/h2-10,15,17-18,25,27,34H,11-14,16,19H2,1H3,(H,38,40)(H,39,43)/t25-,27+/m0/s1
InChIKeyQQSKHGATNYNNDD-AHKZPQOWSA-N
MW637.67 g/mol
LogP4.83
Rot. Bonds9

About 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide

8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide (PubChem CID 170159128) has the molecular formula C34H32FN7O5 and a molecular weight of 637.67 g/mol. Its IUPAC name is 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide
PubChem CID170159128
Molecular FormulaC34H32FN7O5
Molecular Weight637.67 g/mol
Exact Mass637.24
IUPAC Name8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide
SMILESCOc1ccc(CN2CCOc3c(Nc4cccc(-c5ccc(C6OCCO6)cn5)c4)nn4c(C(=O)N[C@@H]5C[C@@H]5F)cnc4c32)cc1
InChIInChI=1S/C34H32FN7O5/c1-44-24-8-5-20(6-9-24)19-41-11-12-45-30-29(41)32-37-18-28(33(43)39-27-16-25(27)35)42(32)40-31(30)38-23-4-2-3-21(15-23)26-10-7-22(17-36-26)34-46-13-14-47-34/h2-10,15,17-18,25,27,34H,11-14,16,19H2,1H3,(H,38,40)(H,39,43)/t25-,27+/m0/s1
InChIKeyQQSKHGATNYNNDD-AHKZPQOWSA-N
XLogP4.83
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide?
The IUPAC name of 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide (CID 170159128) is 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide.
What is the SMILES notation for 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide?
The canonical SMILES for 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide is COc1ccc(CN2CCOc3c(Nc4cccc(-c5ccc(C6OCCO6)cn5)c4)nn4c(C(=O)N[C@@H]5C[C@@H]5F)cnc4c32)cc1.
What is the InChIKey of 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide?
The InChIKey is QQSKHGATNYNNDD-AHKZPQOWSA-N. The full InChI is InChI=1S/C34H32FN7O5/c1-44-24-8-5-20(6-9-24)19-41-11-12-45-30-29(41)32-37-18-28(33(43)39-27-16-25(27)35)42(32)40-31(30)38-23-4-2-3-21(15-23)26-10-7-22(17-36-26)34-46-13-14-47-34/h2-10,15,17-18,25,27,34H,11-14,16,19H2,1H3,(H,38,40)(H,39,43)/t25-,27+/m0/s1.
What are the key properties of 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide?
8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide has a molecular weight of 637.67 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[5-(1,3-dioxolan-2-yl)-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxamide is sourced from PubChem (CID 170159128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).