2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C19H18FN7OS — CID 151433608

IUPAC2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN1C[C@H](Nc2nc3nnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)[C@@H](F)C1
InChIInChI=1S/C19H18FN7OS/c1-27-8-13(20)15(9-27)23-19-24-18-17(29-19)5-14(25-26-18)12-3-2-10(4-16(12)28)11-6-21-22-7-11/h2-7,13,15,28H,8-9H2,1H3,(H,21,22)(H,23,24,26)/t13-,15-/m0/s1
InChIKeyPDAJSGMFDOPMGC-ZFWWWQNUSA-N
MW411.47 g/mol
LogP2.91
Rot. Bonds4

About 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 151433608) has the molecular formula C19H18FN7OS and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID151433608
Molecular FormulaC19H18FN7OS
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC Name2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN1C[C@H](Nc2nc3nnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)[C@@H](F)C1
InChIInChI=1S/C19H18FN7OS/c1-27-8-13(20)15(9-27)23-19-24-18-17(29-19)5-14(25-26-18)12-3-2-10(4-16(12)28)11-6-21-22-7-11/h2-7,13,15,28H,8-9H2,1H3,(H,21,22)(H,23,24,26)/t13-,15-/m0/s1
InChIKeyPDAJSGMFDOPMGC-ZFWWWQNUSA-N
XLogP2.91
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 151433608) is 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is CN1C[C@H](Nc2nc3nnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)[C@@H](F)C1.
What is the InChIKey of 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is PDAJSGMFDOPMGC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H18FN7OS/c1-27-8-13(20)15(9-27)23-19-24-18-17(29-19)5-14(25-26-18)12-3-2-10(4-16(12)28)11-6-21-22-7-11/h2-7,13,15,28H,8-9H2,1H3,(H,21,22)(H,23,24,26)/t13-,15-/m0/s1.
What are the key properties of 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 411.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 151433608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).