(5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C29H29FN6O3S — CID 67418691

IUPAC(5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@@]1(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CC[C@H](O)C6)c4)n[nH]c3=O)nc2)CCCN1
InChIInChI=1S/C29H29FN6O3S/c1-29(9-2-10-32-29)18-4-8-26(31-15-18)33-23-14-21(35-36-27(23)38)16-3-6-20(30)22(12-16)34-28(39)25-13-17-11-19(37)5-7-24(17)40-25/h3-4,6,8,12-15,19,32,37H,2,5,7,9-11H2,1H3,(H,34,39)(H,36,38)(H,31,33,35)/t19-,29-/m0/s1
InChIKeyPTXDNEPNCPJUBH-SLQAJWMNSA-N
MW560.66 g/mol
LogP4.48
Rot. Bonds6

About (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 67418691) has the molecular formula C29H29FN6O3S and a molecular weight of 560.66 g/mol. Its IUPAC name is (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID67418691
Molecular FormulaC29H29FN6O3S
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name(5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@@]1(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CC[C@H](O)C6)c4)n[nH]c3=O)nc2)CCCN1
InChIInChI=1S/C29H29FN6O3S/c1-29(9-2-10-32-29)18-4-8-26(31-15-18)33-23-14-21(35-36-27(23)38)16-3-6-20(30)22(12-16)34-28(39)25-13-17-11-19(37)5-7-24(17)40-25/h3-4,6,8,12-15,19,32,37H,2,5,7,9-11H2,1H3,(H,34,39)(H,36,38)(H,31,33,35)/t19-,29-/m0/s1
InChIKeyPTXDNEPNCPJUBH-SLQAJWMNSA-N
XLogP4.48
TPSA132.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 67418691) is (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@@]1(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CC[C@H](O)C6)c4)n[nH]c3=O)nc2)CCCN1.
What is the InChIKey of (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is PTXDNEPNCPJUBH-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H29FN6O3S/c1-29(9-2-10-32-29)18-4-8-26(31-15-18)33-23-14-21(35-36-27(23)38)16-3-6-20(30)22(12-16)34-28(39)25-13-17-11-19(37)5-7-24(17)40-25/h3-4,6,8,12-15,19,32,37H,2,5,7,9-11H2,1H3,(H,34,39)(H,36,38)(H,31,33,35)/t19-,29-/m0/s1.
What are the key properties of (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 4.48, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 67418691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).