8-[2-chloro-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

C34H31ClFN7O5 — CID 170160238

IUPAC8-[2-chloro-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)c4Cl)nn4c(C(=O)N[C@@H]5C[C@@H]5F)cnc4c32)cc1
InChIInChI=1S/C34H31ClFN7O5/c1-45-21-8-5-19(6-9-21)18-42-11-12-46-30-29(42)32-38-17-27(33(44)40-26-15-23(26)36)43(32)41-31(30)39-25-4-2-3-22(28(25)35)24-10-7-20(16-37-24)34-47-13-14-48-34/h2-10,16-17,23,26,34H,11-15,18H2,1H3,(H,39,41)(H,40,44)/t23-,26+/m0/s1
InChIKeyJPEQVAMSRXRWCY-JYFHCDHNSA-N
MW672.12 g/mol
LogP5.48
Rot. Bonds9

About 8-[2-chloro-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-[2-chloro-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 170160238) has the molecular formula C34H31ClFN7O5 and a molecular weight of 672.12 g/mol. Its IUPAC name is 8-[2-chloro-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-[2-chloro-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 CID170160238
Molecular FormulaC34H31ClFN7O5
Molecular Weight672.12 g/mol
Exact Mass671.21
IUPAC Name8-[2-chloro-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)c4Cl)nn4c(C(=O)N[C@@H]5C[C@@H]5F)cnc4c32)cc1
InChIInChI=1S/C34H31ClFN7O5/c1-45-21-8-5-19(6-9-21)18-42-11-12-46-30-29(42)32-38-17-27(33(44)40-26-15-23(26)36)43(32)41-31(30)39-25-4-2-3-22(28(25)35)24-10-7-20(16-37-24)34-47-13-14-48-34/h2-10,16-17,23,26,34H,11-15,18H2,1H3,(H,39,41)(H,40,44)/t23-,26+/m0/s1
InChIKeyJPEQVAMSRXRWCY-JYFHCDHNSA-N
XLogP5.48
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.12
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-[2-chloro-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-[2-chloro-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-[2-chloro-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 170160238) is 8-[2-chloro-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-[2-chloro-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-[2-chloro-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)c4Cl)nn4c(C(=O)N[C@@H]5C[C@@H]5F)cnc4c32)cc1.
What is the InChIKey of 8-[2-chloro-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 JPEQVAMSRXRWCY-JYFHCDHNSA-N. The full InChI is InChI=1S/C34H31ClFN7O5/c1-45-21-8-5-19(6-9-21)18-42-11-12-46-30-29(42)32-38-17-27(33(44)40-26-15-23(26)36)43(32)41-31(30)39-25-4-2-3-22(28(25)35)24-10-7-20(16-37-24)34-47-13-14-48-34/h2-10,16-17,23,26,34H,11-15,18H2,1H3,(H,39,41)(H,40,44)/t23-,26+/m0/s1.
What are the key properties of 8-[2-chloro-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-[2-chloro-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 672.12 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-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 170160238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).