N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

C31H41FN8O2 — CID 118139410

IUPACN-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cn[nH]c5C5CCN(C)CC5F)n4)ccc32)C1
InChIInChI=1S/C31H41FN8O2/c1-19(2)42-22-16-40(17-22)31(41)37-27-7-5-4-6-20-14-21(8-9-23(20)27)26-10-12-33-30(35-26)36-28-15-34-38-29(28)24-11-13-39(3)18-25(24)32/h8-10,12,14-15,19,22,24-25,27H,4-7,11,13,16-18H2,1-3H3,(H,34,38)(H,37,41)(H,33,35,36)
InChIKeyDIEOEARGKHBHHF-UHFFFAOYSA-N
MW576.72 g/mol
LogP4.95
Rot. Bonds7

About N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 118139410) has the molecular formula C31H41FN8O2 and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID118139410
Molecular FormulaC31H41FN8O2
Molecular Weight576.72 g/mol
Exact Mass576.33
IUPAC NameN-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cn[nH]c5C5CCN(C)CC5F)n4)ccc32)C1
InChIInChI=1S/C31H41FN8O2/c1-19(2)42-22-16-40(17-22)31(41)37-27-7-5-4-6-20-14-21(8-9-23(20)27)26-10-12-33-30(35-26)36-28-15-34-38-29(28)24-11-13-39(3)18-25(24)32/h8-10,12,14-15,19,22,24-25,27H,4-7,11,13,16-18H2,1-3H3,(H,34,38)(H,37,41)(H,33,35,36)
InChIKeyDIEOEARGKHBHHF-UHFFFAOYSA-N
XLogP4.95
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 118139410) is N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is CC(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cn[nH]c5C5CCN(C)CC5F)n4)ccc32)C1.
What is the InChIKey of N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is DIEOEARGKHBHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN8O2/c1-19(2)42-22-16-40(17-22)31(41)37-27-7-5-4-6-20-14-21(8-9-23(20)27)26-10-12-33-30(35-26)36-28-15-34-38-29(28)24-11-13-39(3)18-25(24)32/h8-10,12,14-15,19,22,24-25,27H,4-7,11,13,16-18H2,1-3H3,(H,34,38)(H,37,41)(H,33,35,36).
What are the key properties of N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[5-(3-fluoro-1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 118139410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).