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5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one

C25H27F2N5O3 — CID 170114055

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)OC3CC3)c2)c2cc(N3CC4CC3CO4)c(=O)[nH]c12
InChIInChI=1S/C25H27F2N5O3/c1-13(15-4-3-5-16(8-15)25(26,27)35-18-6-7-18)28-23-20-10-21(32-11-19-9-17(32)12-34-19)24(33)29-22(20)14(2)30-31-23/h3-5,8,10,13,17-19H,6-7,9,11-12H2,1-2H3,(H,28,31)(H,29,33)/t13-,17?,19?/m1/s1
InChIKeyQFGVLAWNOGCWKV-UYCDIGJJSA-N
MW483.52 g/mol
LogP4.01
Rot. Bonds7

About 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one

5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one (PubChem CID 170114055) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one
PubChem CID170114055
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)OC3CC3)c2)c2cc(N3CC4CC3CO4)c(=O)[nH]c12
InChIInChI=1S/C25H27F2N5O3/c1-13(15-4-3-5-16(8-15)25(26,27)35-18-6-7-18)28-23-20-10-21(32-11-19-9-17(32)12-34-19)24(33)29-22(20)14(2)30-31-23/h3-5,8,10,13,17-19H,6-7,9,11-12H2,1-2H3,(H,28,31)(H,29,33)/t13-,17?,19?/m1/s1
InChIKeyQFGVLAWNOGCWKV-UYCDIGJJSA-N
XLogP4.01
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one (CID 170114055) is 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one.
What is the SMILES notation for 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one?
The canonical SMILES for 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)OC3CC3)c2)c2cc(N3CC4CC3CO4)c(=O)[nH]c12.
What is the InChIKey of 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one?
The InChIKey is QFGVLAWNOGCWKV-UYCDIGJJSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-13(15-4-3-5-16(8-15)25(26,27)35-18-6-7-18)28-23-20-10-21(32-11-19-9-17(32)12-34-19)24(33)29-22(20)14(2)30-31-23/h3-5,8,10,13,17-19H,6-7,9,11-12H2,1-2H3,(H,28,31)(H,29,33)/t13-,17?,19?/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one?
5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one has a molecular weight of 483.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one is sourced from PubChem (CID 170114055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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