4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one

C27H29ClN4O4S — CID 90013895

IUPAC4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one
SMILESCS(=O)(=O)N1CC[C@@H](NCc2ccc3c(c2)CCC(n2ccc(OCc4ccc(Cl)cn4)cc2=O)=C3)C1
InChIInChI=1S/C27H29ClN4O4S/c1-37(34,35)31-10-8-23(17-31)29-15-19-2-3-21-13-25(7-4-20(21)12-19)32-11-9-26(14-27(32)33)36-18-24-6-5-22(28)16-30-24/h2-3,5-6,9,11-14,16,23,29H,4,7-8,10,15,17-18H2,1H3/t23-/m1/s1
InChIKeyIQERYFCGPXYWLV-HSZRJFAPSA-N
MW541.07 g/mol
LogP3.54
Rot. Bonds8

About 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one

4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one (PubChem CID 90013895) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one
PubChem CID90013895
Molecular FormulaC27H29ClN4O4S
Molecular Weight541.07 g/mol
Exact Mass540.16
IUPAC Name4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one
SMILESCS(=O)(=O)N1CC[C@@H](NCc2ccc3c(c2)CCC(n2ccc(OCc4ccc(Cl)cn4)cc2=O)=C3)C1
InChIInChI=1S/C27H29ClN4O4S/c1-37(34,35)31-10-8-23(17-31)29-15-19-2-3-21-13-25(7-4-20(21)12-19)32-11-9-26(14-27(32)33)36-18-24-6-5-22(28)16-30-24/h2-3,5-6,9,11-14,16,23,29H,4,7-8,10,15,17-18H2,1H3/t23-/m1/s1
InChIKeyIQERYFCGPXYWLV-HSZRJFAPSA-N
XLogP3.54
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one (CID 90013895) is 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one is CS(=O)(=O)N1CC[C@@H](NCc2ccc3c(c2)CCC(n2ccc(OCc4ccc(Cl)cn4)cc2=O)=C3)C1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
The InChIKey is IQERYFCGPXYWLV-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-37(34,35)31-10-8-23(17-31)29-15-19-2-3-21-13-25(7-4-20(21)12-19)32-11-9-26(14-27(32)33)36-18-24-6-5-22(28)16-30-24/h2-3,5-6,9,11-14,16,23,29H,4,7-8,10,15,17-18H2,1H3/t23-/m1/s1.
What are the key properties of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one has a molecular weight of 541.07 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one is sourced from PubChem (CID 90013895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).