N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C26H33F4N7O4 — CID 171790788

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H33F4N7O4/c1-3-37-18(7-11-33-37)22(38)35-21(16-4-8-25(27,28)9-5-16)23(39)34-20-12-17(6-10-31-20)19(13-41-2)36-15-26(29,30)14-32-24(36)40/h6-7,10-12,16,19,21H,3-5,8-9,13-15H2,1-2H3,(H,32,40)(H,35,38)(H,31,34,39)/t19-,21+/m1/s1
InChIKeyCSBIIUUFELQGTK-CTNGQTDRSA-N
MW583.59 g/mol
LogP3.21
Rot. Bonds10

About N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 171790788) has the molecular formula C26H33F4N7O4 and a molecular weight of 583.59 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID171790788
Molecular FormulaC26H33F4N7O4
Molecular Weight583.59 g/mol
Exact Mass583.25
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H33F4N7O4/c1-3-37-18(7-11-33-37)22(38)35-21(16-4-8-25(27,28)9-5-16)23(39)34-20-12-17(6-10-31-20)19(13-41-2)36-15-26(29,30)14-32-24(36)40/h6-7,10-12,16,19,21H,3-5,8-9,13-15H2,1-2H3,(H,32,40)(H,35,38)(H,31,34,39)/t19-,21+/m1/s1
InChIKeyCSBIIUUFELQGTK-CTNGQTDRSA-N
XLogP3.21
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 171790788) is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is CSBIIUUFELQGTK-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H33F4N7O4/c1-3-37-18(7-11-33-37)22(38)35-21(16-4-8-25(27,28)9-5-16)23(39)34-20-12-17(6-10-31-20)19(13-41-2)36-15-26(29,30)14-32-24(36)40/h6-7,10-12,16,19,21H,3-5,8-9,13-15H2,1-2H3,(H,32,40)(H,35,38)(H,31,34,39)/t19-,21+/m1/s1.
What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 583.59 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 171790788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).