2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide

C32H30F2N8OS — CID 154473003

IUPAC2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCC/N=C(\N)c1cc(-c2ccc(CNc3ncccc3C(=O)N(Cc3cncc(F)c3)Cc3cncc(F)c3)s2)ccc1N
InChIInChI=1S/C32H30F2N8OS/c1-2-39-30(36)27-12-22(5-7-28(27)35)29-8-6-25(44-29)17-41-31-26(4-3-9-40-31)32(43)42(18-20-10-23(33)15-37-13-20)19-21-11-24(34)16-38-14-21/h3-16H,2,17-19,35H2,1H3,(H2,36,39)(H,40,41)
InChIKeySBBNZWLSMCRMNH-UHFFFAOYSA-N
MW612.71 g/mol
LogP5.64
Rot. Bonds11

About 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide

2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide (PubChem CID 154473003) has the molecular formula C32H30F2N8OS and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide
PubChem CID154473003
Molecular FormulaC32H30F2N8OS
Molecular Weight612.71 g/mol
Exact Mass612.22
IUPAC Name2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCC/N=C(\N)c1cc(-c2ccc(CNc3ncccc3C(=O)N(Cc3cncc(F)c3)Cc3cncc(F)c3)s2)ccc1N
InChIInChI=1S/C32H30F2N8OS/c1-2-39-30(36)27-12-22(5-7-28(27)35)29-8-6-25(44-29)17-41-31-26(4-3-9-40-31)32(43)42(18-20-10-23(33)15-37-13-20)19-21-11-24(34)16-38-14-21/h3-16H,2,17-19,35H2,1H3,(H2,36,39)(H,40,41)
InChIKeySBBNZWLSMCRMNH-UHFFFAOYSA-N
XLogP5.64
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
(S)-2-(3,4-difluorophenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 11951726
N-[5-(4,10-Dihydro-1-thia-9-aza-benzo[f]azulene-9-carbonyl)-pyridin-2-yl]-5-fluoro-2-methyl-benzamide
CID 22099567
(S)-4-(piperidin-3-ylamino)-2-(pyridin-4-yl)thieno[3,2-c]pyridine-7-carboxamide
CID 52945260
N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 68163597
US20230303553, Example 47
CID 169073897
2-(2,3-Dimethyl-phenylamino)-N-thiophen-2-ylmethyl-nicotinamide
CID 1441125
2-(2,4-dimethylanilino)-N-(thiophen-2-ylmethyl)-3-pyridinecarboxamide
CID 1441127
2-(2,5-Dimethyl-phenylamino)-N-thiophen-2-ylmethyl-nicotinamide
CID 3192333
N-(3-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
CID 3457990
N-(2-amino-5-(thiophen-2-yl)phenyl)-6-(2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl)nicotinamide
CID 44590015
(S)-2-(1H-indol-5-yl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52941254

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide (CID 154473003) is 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide is CC/N=C(\N)c1cc(-c2ccc(CNc3ncccc3C(=O)N(Cc3cncc(F)c3)Cc3cncc(F)c3)s2)ccc1N.
What is the InChIKey of 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide?
The InChIKey is SBBNZWLSMCRMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N8OS/c1-2-39-30(36)27-12-22(5-7-28(27)35)29-8-6-25(44-29)17-41-31-26(4-3-9-40-31)32(43)42(18-20-10-23(33)15-37-13-20)19-21-11-24(34)16-38-14-21/h3-16H,2,17-19,35H2,1H3,(H2,36,39)(H,40,41).
What are the key properties of 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide?
2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide has a molecular weight of 612.71 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-amino-3-(N'-ethylcarbamimidoyl)phenyl]thiophen-2-yl]methylamino]-N,N-bis[(5-fluoro-3-pyridinyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 154473003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).