(7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol

C38H45F5N8O3 — CID 137459504

IUPAC(7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol
SMILESCC(C)C[C@](C)(N)C(CC(C)CC(N)(CO)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F)Oc1ccc(-c2ccnc3ccnn23)nc1CF
InChIInChI=1S/C38H45F5N8O3/c1-22(2)16-37(4,44)33(54-31-6-5-26(50-29(31)18-39)30-8-11-47-34-9-12-49-51(30)34)13-23(3)17-38(45,20-52)21-53-32-19-48-27(15-25(32)35(40)41)24-7-10-46-28(14-24)36(42)43/h5-12,14-15,19,22-23,33,35-36,52H,13,16-18,20-21,44-45H2,1-4H3/t23?,33?,37-,38?/m0/s1
InChIKeyGJVRLAHLTJGKRD-FIFYTKKQSA-N
MW756.82 g/mol
LogP7.29
Rot. Bonds18

About (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol

(7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol (PubChem CID 137459504) has the molecular formula C38H45F5N8O3 and a molecular weight of 756.82 g/mol. Its IUPAC name is (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol.

Molecular Properties

Compound Name(7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol
PubChem CID137459504
Molecular FormulaC38H45F5N8O3
Molecular Weight756.82 g/mol
Exact Mass756.35
IUPAC Name(7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol
SMILESCC(C)C[C@](C)(N)C(CC(C)CC(N)(CO)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F)Oc1ccc(-c2ccnc3ccnn23)nc1CF
InChIInChI=1S/C38H45F5N8O3/c1-22(2)16-37(4,44)33(54-31-6-5-26(50-29(31)18-39)30-8-11-47-34-9-12-49-51(30)34)13-23(3)17-38(45,20-52)21-53-32-19-48-27(15-25(32)35(40)41)24-7-10-46-28(14-24)36(42)43/h5-12,14-15,19,22-23,33,35-36,52H,13,16-18,20-21,44-45H2,1-4H3/t23?,33?,37-,38?/m0/s1
InChIKeyGJVRLAHLTJGKRD-FIFYTKKQSA-N
XLogP7.29
TPSA159.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.82
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol?
The IUPAC name of (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol (CID 137459504) is (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol.
What is the SMILES notation for (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol?
The canonical SMILES for (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol is CC(C)C[C@](C)(N)C(CC(C)CC(N)(CO)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F)Oc1ccc(-c2ccnc3ccnn23)nc1CF.
What is the InChIKey of (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol?
The InChIKey is GJVRLAHLTJGKRD-FIFYTKKQSA-N. The full InChI is InChI=1S/C38H45F5N8O3/c1-22(2)16-37(4,44)33(54-31-6-5-26(50-29(31)18-39)30-8-11-47-34-9-12-49-51(30)34)13-23(3)17-38(45,20-52)21-53-32-19-48-27(15-25(32)35(40)41)24-7-10-46-28(14-24)36(42)43/h5-12,14-15,19,22-23,33,35-36,52H,13,16-18,20-21,44-45H2,1-4H3/t23?,33?,37-,38?/m0/s1.
What are the key properties of (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol?
(7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol has a molecular weight of 756.82 g/mol, XLogP of 7.29, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol is sourced from PubChem (CID 137459504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).