5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide

C35H35F3N6O5S — CID 71589928

IUPAC5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)C3CC3)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C35H35F3N6O5S/c1-21-22(5-12-33(40-21)49-27-8-6-24(7-9-27)42-50(47,48)28-10-11-28)20-43-15-13-25(14-16-43)44(26-4-2-3-23(36)17-26)35(46)41-32-18-29(34(39)45)30(37)19-31(32)38/h2-9,12,17-19,25,28,42H,10-11,13-16,20H2,1H3,(H2,39,45)(H,41,46)
InChIKeyKITZJMKEXPEHQY-UHFFFAOYSA-N
MW708.76 g/mol
LogP6.31
Rot. Bonds11

About 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide

5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 71589928) has the molecular formula C35H35F3N6O5S and a molecular weight of 708.76 g/mol. Its IUPAC name is 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide
PubChem CID71589928
Molecular FormulaC35H35F3N6O5S
Molecular Weight708.76 g/mol
Exact Mass708.23
IUPAC Name5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)C3CC3)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C35H35F3N6O5S/c1-21-22(5-12-33(40-21)49-27-8-6-24(7-9-27)42-50(47,48)28-10-11-28)20-43-15-13-25(14-16-43)44(26-4-2-3-23(36)17-26)35(46)41-32-18-29(34(39)45)30(37)19-31(32)38/h2-9,12,17-19,25,28,42H,10-11,13-16,20H2,1H3,(H2,39,45)(H,41,46)
InChIKeyKITZJMKEXPEHQY-UHFFFAOYSA-N
XLogP6.31
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide (CID 71589928) is 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide is Cc1nc(Oc2ccc(NS(=O)(=O)C3CC3)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c2cccc(F)c2)CC1.
What is the InChIKey of 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide?
The InChIKey is KITZJMKEXPEHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N6O5S/c1-21-22(5-12-33(40-21)49-27-8-6-24(7-9-27)42-50(47,48)28-10-11-28)20-43-15-13-25(14-16-43)44(26-4-2-3-23(36)17-26)35(46)41-32-18-29(34(39)45)30(37)19-31(32)38/h2-9,12,17-19,25,28,42H,10-11,13-16,20H2,1H3,(H2,39,45)(H,41,46).
What are the key properties of 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide?
5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 708.76 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[[6-[4-(cyclopropylsulfonylamino)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 71589928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).