1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C30H31FN4O2S — CID 58474346

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESC[C@H]1CN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CCN1
InChIInChI=1S/C30H31FN4O2S/c1-19-17-35(11-10-32-19)18-22-4-6-25(34-16-22)29-15-26-30(38-29)28(8-9-33-26)37-27-7-5-21(14-24(27)31)13-23(36)12-20-2-3-20/h4-9,14-16,19-20,32H,2-3,10-13,17-18H2,1H3/t19-/m0/s1
InChIKeyXZMOWQUCJBEPCI-IBGZPJMESA-N
MW530.67 g/mol
LogP6.00
Rot. Bonds9

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474346) has the molecular formula C30H31FN4O2S and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58474346
Molecular FormulaC30H31FN4O2S
Molecular Weight530.67 g/mol
Exact Mass530.22
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESC[C@H]1CN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CCN1
InChIInChI=1S/C30H31FN4O2S/c1-19-17-35(11-10-32-19)18-22-4-6-25(34-16-22)29-15-26-30(38-29)28(8-9-33-26)37-27-7-5-21(14-24(27)31)13-23(36)12-20-2-3-20/h4-9,14-16,19-20,32H,2-3,10-13,17-18H2,1H3/t19-/m0/s1
InChIKeyXZMOWQUCJBEPCI-IBGZPJMESA-N
XLogP6.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Sitravatinib
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Glesatinib
CID 25181472
3-(3-Fluoro-4-{[2-(pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709
3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290275
7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290751
US9822124, Example 45
CID 118644301
US9822124, Example 57
CID 118644368
4-ethoxy-N-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 139511558
4-ethoxy-N-[3-fluoro-4-[2-[5-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 172462744
N'-[4-[2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide
CID 16041235
1-N'-[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 16041237

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474346) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is C[C@H]1CN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CCN1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is XZMOWQUCJBEPCI-IBGZPJMESA-N. The full InChI is InChI=1S/C30H31FN4O2S/c1-19-17-35(11-10-32-19)18-22-4-6-25(34-16-22)29-15-26-30(38-29)28(8-9-33-26)37-27-7-5-21(14-24(27)31)13-23(36)12-20-2-3-20/h4-9,14-16,19-20,32H,2-3,10-13,17-18H2,1H3/t19-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 530.67 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).