1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol

C16H25ClFN5O — CID 171837843

IUPAC1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol
SMILESCc1cc(N[C@@H]2CCCN(CCN3CC(O)C(F)C3)C2)nnc1Cl
InChIInChI=1S/C16H25ClFN5O/c1-11-7-15(20-21-16(11)17)19-12-3-2-4-22(8-12)5-6-23-9-13(18)14(24)10-23/h7,12-14,24H,2-6,8-10H2,1H3,(H,19,20)/t12-,13?,14?/m1/s1
InChIKeyDCMPZCIKSZFTBV-IYXRBSQSSA-N
MW357.86 g/mol
LogP1.33
Rot. Bonds5

About 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol

1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol (PubChem CID 171837843) has the molecular formula C16H25ClFN5O and a molecular weight of 357.86 g/mol. Its IUPAC name is 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol
PubChem CID171837843
Molecular FormulaC16H25ClFN5O
Molecular Weight357.86 g/mol
Exact Mass357.17
IUPAC Name1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol
SMILESCc1cc(N[C@@H]2CCCN(CCN3CC(O)C(F)C3)C2)nnc1Cl
InChIInChI=1S/C16H25ClFN5O/c1-11-7-15(20-21-16(11)17)19-12-3-2-4-22(8-12)5-6-23-9-13(18)14(24)10-23/h7,12-14,24H,2-6,8-10H2,1H3,(H,19,20)/t12-,13?,14?/m1/s1
InChIKeyDCMPZCIKSZFTBV-IYXRBSQSSA-N
XLogP1.33
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol (CID 171837843) is 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol is Cc1cc(N[C@@H]2CCCN(CCN3CC(O)C(F)C3)C2)nnc1Cl.
What is the InChIKey of 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol?
The InChIKey is DCMPZCIKSZFTBV-IYXRBSQSSA-N. The full InChI is InChI=1S/C16H25ClFN5O/c1-11-7-15(20-21-16(11)17)19-12-3-2-4-22(8-12)5-6-23-9-13(18)14(24)10-23/h7,12-14,24H,2-6,8-10H2,1H3,(H,19,20)/t12-,13?,14?/m1/s1.
What are the key properties of 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol?
1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol has a molecular weight of 357.86 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-[(6-chloro-5-methylpyridazin-3-yl)amino]piperidin-1-yl]ethyl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 171837843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).