(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C28H25F2N5O4 — CID 176651268

IUPAC(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc([C@]5(O)CC[C@H](O)C5)nc4)cc3c12
InChIInChI=1S/C28H25F2N5O4/c1-34-20-10-18(22-17(25(34)37)3-2-4-21(22)39-27(29)30)23-19-9-14(6-8-35(19)33-24(20)23)15-12-31-26(32-13-15)28(38)7-5-16(36)11-28/h2-4,6,8-9,12-13,16,18,20,27,36,38H,5,7,10-11H2,1H3/t16-,18+,20+,28-/m0/s1
InChIKeyHDOLKWXMJXHQEK-SHUMJCCHSA-N
MW533.54 g/mol
LogP3.79
Rot. Bonds4

About (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176651268) has the molecular formula C28H25F2N5O4 and a molecular weight of 533.54 g/mol. Its IUPAC name is (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176651268
Molecular FormulaC28H25F2N5O4
Molecular Weight533.54 g/mol
Exact Mass533.19
IUPAC Name(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc([C@]5(O)CC[C@H](O)C5)nc4)cc3c12
InChIInChI=1S/C28H25F2N5O4/c1-34-20-10-18(22-17(25(34)37)3-2-4-21(22)39-27(29)30)23-19-9-14(6-8-35(19)33-24(20)23)15-12-31-26(32-13-15)28(38)7-5-16(36)11-28/h2-4,6,8-9,12-13,16,18,20,27,36,38H,5,7,10-11H2,1H3/t16-,18+,20+,28-/m0/s1
InChIKeyHDOLKWXMJXHQEK-SHUMJCCHSA-N
XLogP3.79
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176651268) is (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc([C@]5(O)CC[C@H](O)C5)nc4)cc3c12.
What is the InChIKey of (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is HDOLKWXMJXHQEK-SHUMJCCHSA-N. The full InChI is InChI=1S/C28H25F2N5O4/c1-34-20-10-18(22-17(25(34)37)3-2-4-21(22)39-27(29)30)23-19-9-14(6-8-35(19)33-24(20)23)15-12-31-26(32-13-15)28(38)7-5-16(36)11-28/h2-4,6,8-9,12-13,16,18,20,27,36,38H,5,7,10-11H2,1H3/t16-,18+,20+,28-/m0/s1.
What are the key properties of (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 533.54 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176651268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).