N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide

C24H25F2N5O3 — CID 90456082

IUPACN-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide
SMILESCOc1nnc(-c2cc(C(=O)Nc3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C24H25F2N5O3/c1-15-4-5-16(22(32)28-17-6-7-27-21(13-17)24(2,25)26)12-18(15)19-14-20(23(33-3)30-29-19)31-8-10-34-11-9-31/h4-7,12-14H,8-11H2,1-3H3,(H,27,28,32)
InChIKeyPALWFNXLARYKAG-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.06
Rot. Bonds6

About N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide

N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide (PubChem CID 90456082) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide
PubChem CID90456082
Molecular FormulaC24H25F2N5O3
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC NameN-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide
SMILESCOc1nnc(-c2cc(C(=O)Nc3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C24H25F2N5O3/c1-15-4-5-16(22(32)28-17-6-7-27-21(13-17)24(2,25)26)12-18(15)19-14-20(23(33-3)30-29-19)31-8-10-34-11-9-31/h4-7,12-14H,8-11H2,1-3H3,(H,27,28,32)
InChIKeyPALWFNXLARYKAG-UHFFFAOYSA-N
XLogP4.06
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide?
The IUPAC name of N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide (CID 90456082) is N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide.
What is the SMILES notation for N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide?
The canonical SMILES for N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide is COc1nnc(-c2cc(C(=O)Nc3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide?
The InChIKey is PALWFNXLARYKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c1-15-4-5-16(22(32)28-17-6-7-27-21(13-17)24(2,25)26)12-18(15)19-14-20(23(33-3)30-29-19)31-8-10-34-11-9-31/h4-7,12-14H,8-11H2,1-3H3,(H,27,28,32).
What are the key properties of N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide?
N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide has a molecular weight of 469.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide is sourced from PubChem (CID 90456082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).