(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene

C29H29F6N7O2 — CID 170677442

IUPAC(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
SMILESCc1ccnc(-c2nc3c4c(nc(OC[C@]56CCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C29H29F6N7O2/c1-13-5-7-36-21(18(13)29(33,34)35)22-19(30)20-17-24(40-26(39-20)43-12-27-6-8-41(27)11-28(31,32)10-27)42-9-15-3-4-16(37-15)23(42)14(2)44-25(17)38-22/h5,7,14-16,23,37H,3-4,6,8-12H2,1-2H3/t14-,15+,16-,23+,27+/m0/s1
InChIKeyIRXVGPQWYQRTGN-CLLWROMWSA-N
MW621.59 g/mol
LogP4.51
Rot. Bonds4

About (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene

(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (PubChem CID 170677442) has the molecular formula C29H29F6N7O2 and a molecular weight of 621.59 g/mol. Its IUPAC name is (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.

Molecular Properties

Compound Name(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
PubChem CID170677442
Molecular FormulaC29H29F6N7O2
Molecular Weight621.59 g/mol
Exact Mass621.23
IUPAC Name(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
SMILESCc1ccnc(-c2nc3c4c(nc(OC[C@]56CCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C29H29F6N7O2/c1-13-5-7-36-21(18(13)29(33,34)35)22-19(30)20-17-24(40-26(39-20)43-12-27-6-8-41(27)11-28(31,32)10-27)42-9-15-3-4-16(37-15)23(42)14(2)44-25(17)38-22/h5,7,14-16,23,37H,3-4,6,8-12H2,1-2H3/t14-,15+,16-,23+,27+/m0/s1
InChIKeyIRXVGPQWYQRTGN-CLLWROMWSA-N
XLogP4.51
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
The IUPAC name of (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (CID 170677442) is (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.
What is the SMILES notation for (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
The canonical SMILES for (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is Cc1ccnc(-c2nc3c4c(nc(OC[C@]56CCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
The InChIKey is IRXVGPQWYQRTGN-CLLWROMWSA-N. The full InChI is InChI=1S/C29H29F6N7O2/c1-13-5-7-36-21(18(13)29(33,34)35)22-19(30)20-17-24(40-26(39-20)43-12-27-6-8-41(27)11-28(31,32)10-27)42-9-15-3-4-16(37-15)23(42)14(2)44-25(17)38-22/h5,7,14-16,23,37H,3-4,6,8-12H2,1-2H3/t14-,15+,16-,23+,27+/m0/s1.
What are the key properties of (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene has a molecular weight of 621.59 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is sourced from PubChem (CID 170677442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).