6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C29H32F2N8O3 — CID 59535693

IUPAC6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCOCCCn1c(=O)nc(-c2ccc(N3CCC(NCC(F)F)CC3)nc2)c2oc3ncc(-c4cnn(C)c4)cc3c21
InChIInChI=1S/C29H32F2N8O3/c1-37-17-20(15-35-37)19-12-22-26-27(42-28(22)34-14-19)25(36-29(40)39(26)8-3-11-41-2)18-4-5-24(33-13-18)38-9-6-21(7-10-38)32-16-23(30)31/h4-5,12-15,17,21,23,32H,3,6-11,16H2,1-2H3
InChIKeyAWENTFOIFTXMHE-UHFFFAOYSA-N
MW578.62 g/mol
LogP3.86
Rot. Bonds10

About 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 59535693) has the molecular formula C29H32F2N8O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID59535693
Molecular FormulaC29H32F2N8O3
Molecular Weight578.62 g/mol
Exact Mass578.26
IUPAC Name6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCOCCCn1c(=O)nc(-c2ccc(N3CCC(NCC(F)F)CC3)nc2)c2oc3ncc(-c4cnn(C)c4)cc3c21
InChIInChI=1S/C29H32F2N8O3/c1-37-17-20(15-35-37)19-12-22-26-27(42-28(22)34-14-19)25(36-29(40)39(26)8-3-11-41-2)18-4-5-24(33-13-18)38-9-6-21(7-10-38)32-16-23(30)31/h4-5,12-15,17,21,23,32H,3,6-11,16H2,1-2H3
InChIKeyAWENTFOIFTXMHE-UHFFFAOYSA-N
XLogP3.86
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 59535693) is 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is COCCCn1c(=O)nc(-c2ccc(N3CCC(NCC(F)F)CC3)nc2)c2oc3ncc(-c4cnn(C)c4)cc3c21.
What is the InChIKey of 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is AWENTFOIFTXMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O3/c1-37-17-20(15-35-37)19-12-22-26-27(42-28(22)34-14-19)25(36-29(40)39(26)8-3-11-41-2)18-4-5-24(33-13-18)38-9-6-21(7-10-38)32-16-23(30)31/h4-5,12-15,17,21,23,32H,3,6-11,16H2,1-2H3.
What are the key properties of 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 578.62 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-(2,2-difluoroethylamino)piperidin-1-yl]-3-pyridinyl]-3-(3-methoxypropyl)-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 59535693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).