N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide

C26H32F2N4O4S2 — CID 171542782

IUPACN-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide
SMILESCOC1(C(=O)NS(=O)(=O)c2cc(F)c(N[C@H](CCN(C)C)CSc3ccc(F)cc3)c(C#N)c2)CCCC1
InChIInChI=1S/C26H32F2N4O4S2/c1-32(2)13-10-20(17-37-21-8-6-19(27)7-9-21)30-24-18(16-29)14-22(15-23(24)28)38(34,35)31-25(33)26(36-3)11-4-5-12-26/h6-9,14-15,20,30H,4-5,10-13,17H2,1-3H3,(H,31,33)/t20-/m1/s1
InChIKeyMXFLPODQRWVZSB-HXUWFJFHSA-N
MW566.70 g/mol
LogP4.13
Rot. Bonds12

About N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide

N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide (PubChem CID 171542782) has the molecular formula C26H32F2N4O4S2 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide
PubChem CID171542782
Molecular FormulaC26H32F2N4O4S2
Molecular Weight566.70 g/mol
Exact Mass566.18
IUPAC NameN-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide
SMILESCOC1(C(=O)NS(=O)(=O)c2cc(F)c(N[C@H](CCN(C)C)CSc3ccc(F)cc3)c(C#N)c2)CCCC1
InChIInChI=1S/C26H32F2N4O4S2/c1-32(2)13-10-20(17-37-21-8-6-19(27)7-9-21)30-24-18(16-29)14-22(15-23(24)28)38(34,35)31-25(33)26(36-3)11-4-5-12-26/h6-9,14-15,20,30H,4-5,10-13,17H2,1-3H3,(H,31,33)/t20-/m1/s1
InChIKeyMXFLPODQRWVZSB-HXUWFJFHSA-N
XLogP4.13
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide?
The IUPAC name of N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide (CID 171542782) is N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide?
The canonical SMILES for N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide is COC1(C(=O)NS(=O)(=O)c2cc(F)c(N[C@H](CCN(C)C)CSc3ccc(F)cc3)c(C#N)c2)CCCC1.
What is the InChIKey of N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide?
The InChIKey is MXFLPODQRWVZSB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32F2N4O4S2/c1-32(2)13-10-20(17-37-21-8-6-19(27)7-9-21)30-24-18(16-29)14-22(15-23(24)28)38(34,35)31-25(33)26(36-3)11-4-5-12-26/h6-9,14-15,20,30H,4-5,10-13,17H2,1-3H3,(H,31,33)/t20-/m1/s1.
What are the key properties of N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide?
N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-fluorophenyl]sulfonyl-1-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 171542782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).