N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

C24H26FN3O3S — CID 140554760

IUPACN-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(NC(=O)c2ccsc2)c(F)c1Nc1cccc(COCC2CC2)n1
InChIInChI=1S/C24H26FN3O3S/c1-24(2,30)18-8-9-19(27-23(29)16-10-11-32-14-16)21(25)22(18)28-20-5-3-4-17(26-20)13-31-12-15-6-7-15/h3-5,8-11,14-15,30H,6-7,12-13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyYOEBWUGWCDSLRE-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.43
Rot. Bonds9

About N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 140554760) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID140554760
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC NameN-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(NC(=O)c2ccsc2)c(F)c1Nc1cccc(COCC2CC2)n1
InChIInChI=1S/C24H26FN3O3S/c1-24(2,30)18-8-9-19(27-23(29)16-10-11-32-14-16)21(25)22(18)28-20-5-3-4-17(26-20)13-31-12-15-6-7-15/h3-5,8-11,14-15,30H,6-7,12-13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyYOEBWUGWCDSLRE-UHFFFAOYSA-N
XLogP5.43
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 140554760) is N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is CC(C)(O)c1ccc(NC(=O)c2ccsc2)c(F)c1Nc1cccc(COCC2CC2)n1.
What is the InChIKey of N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is YOEBWUGWCDSLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-24(2,30)18-8-9-19(27-23(29)16-10-11-32-14-16)21(25)22(18)28-20-5-3-4-17(26-20)13-31-12-15-6-7-15/h3-5,8-11,14-15,30H,6-7,12-13H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 140554760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).