(2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide

C20H25F2N7O3 — CID 163237716

IUPAC(2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)[C@@H](c2cc(N)c(=O)[nH]n2)C1
InChIInChI=1S/C20H25F2N7O3/c1-11(18(30)24-16-4-5-17(27-26-16)32-10-12-2-3-12)29-7-6-20(21,22)13(9-29)15-8-14(23)19(31)28-25-15/h4-5,8,11-13H,2-3,6-7,9-10H2,1H3,(H2,23,25)(H,28,31)(H,24,26,30)/t11-,13+/m0/s1
InChIKeyMVAKKQYWZZNFHN-WCQYABFASA-N
MW449.46 g/mol
LogP1.38
Rot. Bonds7

About (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide

(2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (PubChem CID 163237716) has the molecular formula C20H25F2N7O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
PubChem CID163237716
Molecular FormulaC20H25F2N7O3
Molecular Weight449.46 g/mol
Exact Mass449.20
IUPAC Name(2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)[C@@H](c2cc(N)c(=O)[nH]n2)C1
InChIInChI=1S/C20H25F2N7O3/c1-11(18(30)24-16-4-5-17(27-26-16)32-10-12-2-3-12)29-7-6-20(21,22)13(9-29)15-8-14(23)19(31)28-25-15/h4-5,8,11-13H,2-3,6-7,9-10H2,1H3,(H2,23,25)(H,28,31)(H,24,26,30)/t11-,13+/m0/s1
InChIKeyMVAKKQYWZZNFHN-WCQYABFASA-N
XLogP1.38
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The IUPAC name of (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (CID 163237716) is (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is C[C@@H](C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)[C@@H](c2cc(N)c(=O)[nH]n2)C1.
What is the InChIKey of (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The InChIKey is MVAKKQYWZZNFHN-WCQYABFASA-N. The full InChI is InChI=1S/C20H25F2N7O3/c1-11(18(30)24-16-4-5-17(27-26-16)32-10-12-2-3-12)29-7-6-20(21,22)13(9-29)15-8-14(23)19(31)28-25-15/h4-5,8,11-13H,2-3,6-7,9-10H2,1H3,(H2,23,25)(H,28,31)(H,24,26,30)/t11-,13+/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
(2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide has a molecular weight of 449.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-(5-amino-6-oxo-1H-pyridazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 163237716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).